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

User:   hao@node249.cluster
Date:   Tue Mar  1 18:02:46 2022
Arch:   x86_64
Pid:    157180
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: 105.92 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    O                
                 H                
          O     N   Pd            
           Pd   N     O           
        O         Pd              
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.222911    1.453257   23.320922    ( 0.0000,  0.0000,  0.0000)
  73 N      3.141857    2.068705   24.310373    ( 0.0000,  0.0000,  0.0000)
  74 O      3.156236    3.440541   24.619293    ( 0.0000,  0.0000,  0.0000)
  75 H      3.269394    3.908505   23.754828    ( 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  18:09:09  +0.97   +inf  -611.898613    4      1      
iter:   2  18:14:08  -0.03  -0.96  -515.614253    38     1      
iter:   3  18:19:06  +0.72  -1.03  -1021.942475    37     1      
iter:   4  18:24:03  +0.01  -0.82  -432.841240    38     1      
iter:   5  18:29:00  -0.19  -1.20  -391.423780    35     1      
iter:   6  18:33:58  -0.99  -1.25  -384.108910    35     1      
iter:   7  18:38:54  -1.37  -1.29  -372.672377    35     1      
iter:   8  18:43:42  -1.59  -1.33  -360.892817    4      1      
iter:   9  18:48:31  -1.64  -1.40  -370.162461    4      1      
iter:  10  18:53:09  -1.77  -1.37  -356.993600    4      1      
iter:  11  18:57:23  -1.69  -1.45  -357.542209    4      1      
iter:  12  19:01:37  -1.86  -1.49  -354.264142    4      1      
iter:  13  19:05:51  -2.31  -1.53  -352.738096    34     1      
iter:  14  19:10:12  -2.69  -1.57  -352.349378    4      1      
iter:  15  19:14:45  -1.77  -1.60  -352.156522    34     1      
iter:  16  19:19:17  -2.30  -1.80  -350.882253    4      1      
iter:  17  19:23:49  -2.11  -1.91  -353.536790    37     1      
iter:  18  19:28:21  -2.29  -1.79  -350.147544    4      1      
iter:  19  19:32:52  -2.61  -2.37  -350.142912    2      1      
iter:  20  19:37:24  -2.86  -2.41  -350.109303    3      1      
iter:  21  19:41:56  -3.18  -2.49  -350.272994    3      1      
iter:  22  19:46:28  -3.47  -2.28  -350.107689    3      1      
iter:  23  19:51:00  -3.49  -2.50  -350.233203    3      1      
iter:  24  19:55:33  -3.53  -2.32  -350.099662    3      1      
iter:  25  20:00:04  -3.56  -2.56  -350.107896    2      1      
iter:  26  20:04:35  -3.98  -2.55  -350.110935    2      1      
iter:  27  20:09:07  -4.00  -2.55  -350.106360    3      1      
iter:  28  20:13:38  -3.87  -2.57  -350.071545    2      1      
iter:  29  20:18:08  -3.98  -2.79  -350.118549    2      1      
iter:  30  20:22:39  -3.75  -2.57  -350.070033    3      1      
iter:  31  20:27:11  -4.29  -2.98  -350.064045    3      1      
iter:  32  20:31:44  -4.24  -3.10  -350.063655    2      1      
iter:  33  20:36:15  -4.73  -3.22  -350.065383    3      1      
iter:  34  20:40:47  -5.03  -3.25  -350.064222    3      1      
iter:  35  20:45:18  -5.11  -3.29  -350.064251    3      1      
iter:  36  20:49:48  -5.27  -3.29  -350.064976    3      1      
iter:  37  20:54:20  -5.21  -3.43  -350.064654    3      1      
iter:  38  20:58:50  -5.60  -3.56  -350.064628    2      1      
iter:  39  21:03:20  -5.51  -3.65  -350.065364    3      1      
iter:  40  21:07:50  -5.94  -3.71  -350.064725    3      1      
iter:  41  21:12:21  -5.95  -3.76  -350.064737    3      1      
iter:  42  21:16:52  -5.90  -3.83  -350.065105    2      1      
iter:  43  21:21:22  -6.11  -3.81  -350.064818    2      1      
iter:  44  21:25:53  -6.22  -3.95  -350.064817    2      1      
iter:  45  21:30:24  -6.22  -3.91  -350.064703    2      1      
iter:  46  21:34:54  -6.37  -3.98  -350.064301    3      1      
iter:  47  21:40:07  -6.37  -4.07  -350.064254    3      1      
iter:  48  21:44:38  -6.72  -4.15  -350.064375    2      1      
iter:  49  21:49:25  -6.80  -4.23  -350.064248    2      1      
iter:  50  21:53:56  -7.05  -4.38  -350.064240    2      1      
iter:  51  21:58:27  -7.00  -4.52  -350.064210    2      1      
iter:  52  22:02:57  -6.93  -4.55  -350.064117    2      1      
iter:  53  22:07:28  -7.36  -4.55  -350.064191    2      1      
iter:  54  22:11:59  -7.38  -4.72  -350.064323    2      1      
iter:  55  22:16:29  -7.57  -4.44  -350.064214    2      1      

Converged after 55 iterations.

Dipole moment: (-55.267831, -37.188177, 0.168490) |e|*Ang

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

Kinetic:        +44.269040
Potential:     -251.599621
External:        +0.000000
XC:            -163.597167
Entropy (-ST):   -2.109327
Local:          +21.918197
--------------------------
Free energy:   -351.118878
Extrapolated:  -350.064214

Fermi level: -6.71771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76641    0.13765
  0   343     -6.75873    0.13359
  0   344     -6.75084    0.12935
  0   345     -6.72372    0.11445

  1   342     -6.72668    0.23218
  1   343     -6.70449    0.20756
  1   344     -6.68408    0.18520
  1   345     -6.67742    0.17805



Forces in eV/Ang:
  0 O    -0.00009   -0.01810    0.89787
  1 Pd    0.00040    0.00373   -0.15022
  2 Pd    0.00017    0.03888    0.34298
  3 O    -1.44236    0.00035   -0.73107
  4 O     1.44230    0.00018   -0.73104
  5 O    -0.00100   -0.03263   -1.20620
  6 O    -0.00050    0.00108    1.08544
  7 Pd   -0.00278    0.01518    0.27815
  8 Pd   -0.00097    0.07194    0.63554
  9 O    -1.17298    0.00644    0.06879
 10 O     1.17396    0.00699    0.06920
 11 O    -0.01075   -0.02212   -0.46538
 12 O     0.00204   -0.22985   -0.23637
 13 Pd   -0.01641    0.26471   -0.08169
 14 Pd   -0.00166   -0.02113    0.02721
 15 O    -0.04663    0.02673   -0.00073
 16 O     0.04618    0.03270    0.00371
 17 O     0.00124   -0.08326   -0.77078
 18 O    -0.00229   -0.00587   -0.04028
 19 Pd   -0.00002   -0.10143    0.03551
 20 Pd    0.03397    0.01150    1.24882
 21 O     0.09574   -0.12265   -0.20017
 22 O    -0.09007   -0.13083   -0.21104
 23 O    -0.00855    0.04719    0.05165
 24 O     0.00025    0.00435    0.87452
 25 Pd    0.00107   -0.04360   -0.15571
 26 Pd    0.00027    0.00142    0.34263
 27 O    -1.44987    0.01389   -0.73091
 28 O     1.45002    0.01383   -0.73062
 29 O    -0.00184    0.00597   -1.15658
 30 O    -0.00043   -0.00113    1.14047
 31 Pd    0.00596   -0.02546    0.26980
 32 Pd   -0.00387   -0.02493    0.36535
 33 O    -1.18919   -0.02416    0.06233
 34 O     1.19017   -0.02267    0.05543
 35 O    -0.00561    0.01704   -0.50030
 36 O     0.02046    0.00954    0.32771
 37 Pd    0.00456   -0.05938   -0.13053
 38 Pd    0.00485   -0.01102    0.01656
 39 O     0.00769    0.03881    0.01632
 40 O    -0.03605   -0.00593    0.01537
 41 O    -0.00291   -0.03883   -0.20489
 42 O    -0.00129    0.00118    0.00277
 43 Pd   -0.00314   -0.00428   -0.17795
 44 Pd    0.00343    0.44768   -0.86514
 45 O    -0.01245    0.21973    0.42932
 46 O     0.04056    0.23633    0.42646
 47 O    -0.00424   -0.08162    0.17174
 48 O    -0.00064    0.01472    0.89269
 49 Pd    0.00059    0.03682   -0.15276
 50 Pd   -0.00038   -0.03997    0.33855
 51 O    -1.45138   -0.01422   -0.73241
 52 O     1.45141   -0.01400   -0.73232
 53 O     0.00012    0.03438   -1.18143
 54 O     0.00121   -0.00175    1.09633
 55 Pd   -0.00357    0.01541    0.25328
 56 Pd   -0.00041   -0.06480    0.45712
 57 O    -1.20375    0.01577    0.06917
 58 O     1.20514    0.01395    0.07051
 59 O    -0.00847   -0.00631   -0.44332
 60 O    -0.00203    0.20139   -0.11771
 61 Pd    0.01048   -0.10530   -0.12942
 62 Pd   -0.00258   -0.00571    0.01096
 63 O     0.01828   -0.01240    0.00583
 64 O    -0.01668   -0.00005    0.00878
 65 O     0.00054   -0.02943    0.02733
 66 O    -0.00077    0.05809   -0.03469
 67 Pd   -0.00116    0.06009   -0.08863
 68 Pd   -0.00839    0.11029    0.06081
 69 O    -0.02146   -0.33374    0.28304
 70 O     0.03305   -0.33003    0.27401
 71 O     0.00604    0.01445    0.00859
 72 N    -0.08412   -0.13071    0.01057
 73 N     0.12973   -0.02576    0.10117
 74 O    -0.05171    0.11505   -0.08930
 75 H     0.00694   -0.00918   -0.08555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.221200    1.450965   23.321369    ( 0.0000,  0.0000,  0.0000)
  73 N      3.144000    2.068481   24.311536    ( 0.0000,  0.0000,  0.0000)
  74 O      3.156398    3.440005   24.619920    ( 0.0000,  0.0000,  0.0000)
  75 H      3.267094    3.907917   23.754756    ( 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  22:56:42  -4.28   +inf  -350.095536    3      1      
iter:   2  23:01:13  -3.38  -2.82  -351.485528    3      1      
iter:   3  23:05:45  -3.67  -1.97  -350.067176    3      1      
iter:   4  23:10:17  -4.57  -3.66  -350.064921    3      1      
iter:   5  23:14:48  -5.10  -3.66  -350.065247    3      1      
iter:   6  23:19:18  -5.66  -4.34  -350.064973    2      1      
iter:   7  23:23:48  -6.05  -4.35  -350.064895    2      1      
iter:   8  23:28:18  -6.25  -4.43  -350.064895    2      1      
iter:   9  23:32:49  -6.48  -4.66  -350.064885    2      1      
iter:  10  23:37:19  -6.76  -4.34  -350.064790    2      1      
iter:  11  23:41:54  -7.01  -4.47  -350.064978    2      1      
iter:  12  23:46:26  -7.29  -4.53  -350.064883    2      1      
iter:  13  23:50:56  -7.19  -4.72  -350.064895    2      1      
iter:  14  23:55:27  -7.15  -5.01  -350.064889    2      1      
iter:  15  23:59:59  -7.88  -4.95  -350.064877    2      1      

Converged after 15 iterations.

Dipole moment: (-55.268302, -37.187786, 0.168070) |e|*Ang

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

Kinetic:        +43.946262
Potential:     -251.315400
External:        +0.000000
XC:            -163.548905
Entropy (-ST):   -2.109177
Local:          +21.907755
--------------------------
Free energy:   -351.119466
Extrapolated:  -350.064877

Fermi level: -6.71817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76684    0.13763
  0   343     -6.75932    0.13365
  0   344     -6.75120    0.12929
  0   345     -6.72419    0.11445

  1   342     -6.72719    0.23223
  1   343     -6.70499    0.20760
  1   344     -6.68452    0.18518
  1   345     -6.67781    0.17797



Forces in eV/Ang:
  0 O    -0.00008   -0.01793    0.89944
  1 Pd    0.00039    0.00341   -0.14986
  2 Pd    0.00016    0.03867    0.34140
  3 O    -1.44232    0.00027   -0.73033
  4 O     1.44226    0.00011   -0.73030
  5 O    -0.00100   -0.03249   -1.20607
  6 O    -0.00050    0.00090    1.08366
  7 Pd   -0.00276    0.01476    0.27716
  8 Pd   -0.00095    0.07151    0.63528
  9 O    -1.17340    0.00616    0.06857
 10 O     1.17436    0.00670    0.06899
 11 O    -0.01075   -0.02234   -0.46625
 12 O     0.00202   -0.23016   -0.23732
 13 Pd   -0.01644    0.26544   -0.08246
 14 Pd   -0.00164   -0.02120    0.02718
 15 O    -0.04699    0.02661   -0.00135
 16 O     0.04658    0.03265    0.00314
 17 O     0.00098   -0.08243   -0.77529
 18 O    -0.00230   -0.00555   -0.04049
 19 Pd    0.00009   -0.10125    0.03563
 20 Pd    0.03018    0.01086    1.25804
 21 O     0.09578   -0.12158   -0.20213
 22 O    -0.09094   -0.13189   -0.21614
 23 O    -0.00878    0.04736    0.05103
 24 O     0.00025    0.00414    0.87608
 25 Pd    0.00105   -0.04353   -0.15570
 26 Pd    0.00028    0.00164    0.34112
 27 O    -1.44947    0.01390   -0.73057
 28 O     1.44962    0.01384   -0.73027
 29 O    -0.00188    0.00584   -1.15640
 30 O    -0.00043   -0.00093    1.13866
 31 Pd    0.00596   -0.02547    0.26883
 32 Pd   -0.00384   -0.02432    0.36507
 33 O    -1.18930   -0.02419    0.06202
 34 O     1.19026   -0.02270    0.05512
 35 O    -0.00561    0.01731   -0.50112
 36 O     0.02044    0.01025    0.32678
 37 Pd    0.00478   -0.06035   -0.13124
 38 Pd    0.00487   -0.01081    0.01640
 39 O     0.00766    0.03879    0.01633
 40 O    -0.03604   -0.00594    0.01529
 41 O    -0.00297   -0.03894   -0.20426
 42 O    -0.00128    0.00094    0.00248
 43 Pd   -0.00347   -0.00479   -0.17747
 44 Pd    0.00441    0.44772   -0.86361
 45 O    -0.01260    0.21771    0.42962
 46 O     0.04014    0.23548    0.42535
 47 O    -0.00411   -0.08151    0.17105
 48 O    -0.00064    0.01476    0.89460
 49 Pd    0.00059    0.03713   -0.15232
 50 Pd   -0.00038   -0.03998    0.33744
 51 O    -1.45135   -0.01417   -0.73168
 52 O     1.45139   -0.01395   -0.73159
 53 O     0.00007    0.03435   -1.18161
 54 O     0.00121   -0.00174    1.09452
 55 Pd   -0.00356    0.01582    0.25233
 56 Pd   -0.00041   -0.06486    0.45673
 57 O    -1.20429    0.01606    0.06896
 58 O     1.20566    0.01425    0.07029
 59 O    -0.00849   -0.00635   -0.44449
 60 O    -0.00191    0.20139   -0.11848
 61 Pd    0.01049   -0.10547   -0.13015
 62 Pd   -0.00255   -0.00579    0.01047
 63 O     0.01798   -0.01237    0.00532
 64 O    -0.01640   -0.00004    0.00826
 65 O     0.00048   -0.02956    0.02796
 66 O    -0.00090    0.05789   -0.03471
 67 Pd   -0.00123    0.06054   -0.08915
 68 Pd   -0.00833    0.11060    0.06050
 69 O    -0.02142   -0.33314    0.28091
 70 O     0.03286   -0.32957    0.27180
 71 O     0.00601    0.01432    0.00734
 72 N    -0.08242   -0.05038    0.10783
 73 N     0.11034   -0.07539    0.00236
 74 O    -0.03928    0.10238   -0.11865
 75 H     0.00095   -0.01373   -0.07581

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.218588    1.448058   23.322795    ( 0.0000,  0.0000,  0.0000)
  73 N      3.147157    2.067731   24.312599    ( 0.0000,  0.0000,  0.0000)
  74 O      3.156735    3.439111   24.620651    ( 0.0000,  0.0000,  0.0000)
  75 H      3.263519    3.906999   23.754693    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:49:07  -4.05   +inf  -350.086235    3      1      
iter:   2  00:53:37  -3.53  -2.91  -351.022383    3      1      
iter:   3  00:58:09  -3.85  -2.05  -350.070321    3      1      
iter:   4  01:02:41  -4.63  -3.39  -350.065902    3      1      
iter:   5  01:07:12  -5.21  -3.72  -350.065838    3      1      
iter:   6  01:11:43  -5.69  -4.24  -350.065716    2      1      
iter:   7  01:16:14  -5.91  -4.21  -350.065700    2      1      
iter:   8  01:20:47  -6.10  -4.49  -350.065640    2      1      
iter:   9  01:25:18  -6.34  -4.65  -350.065649    2      1      
iter:  10  01:29:49  -6.63  -4.66  -350.065690    2      1      
iter:  11  01:34:20  -6.83  -4.82  -350.065640    2      1      
iter:  12  01:38:51  -7.28  -4.80  -350.065655    2      1      
iter:  13  01:43:23  -7.29  -4.56  -350.065724    2      1      
iter:  14  01:47:53  -7.52  -4.65  -350.065657    2      1      

Converged after 14 iterations.

Dipole moment: (-55.269241, -37.189304, 0.169320) |e|*Ang

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

Kinetic:        +43.841239
Potential:     -251.232994
External:        +0.000000
XC:            -163.528048
Entropy (-ST):   -2.109062
Local:          +21.908677
--------------------------
Free energy:   -351.120188
Extrapolated:  -350.065657

Fermi level: -6.71710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76582    0.13765
  0   343     -6.75844    0.13376
  0   344     -6.75015    0.12931
  0   345     -6.72314    0.11446

  1   342     -6.72602    0.23213
  1   343     -6.70380    0.20746
  1   344     -6.68342    0.18515
  1   345     -6.67681    0.17805



Forces in eV/Ang:
  0 O    -0.00007   -0.01789    0.89967
  1 Pd    0.00038    0.00354   -0.14945
  2 Pd    0.00016    0.03876    0.34188
  3 O    -1.44241    0.00036   -0.73011
  4 O     1.44235    0.00019   -0.73009
  5 O    -0.00099   -0.03248   -1.20570
  6 O    -0.00049    0.00103    1.08352
  7 Pd   -0.00274    0.01481    0.27740
  8 Pd   -0.00093    0.07159    0.63546
  9 O    -1.17357    0.00624    0.06881
 10 O     1.17452    0.00677    0.06923
 11 O    -0.01075   -0.02221   -0.46614
 12 O     0.00197   -0.23027   -0.23732
 13 Pd   -0.01635    0.26646   -0.08316
 14 Pd   -0.00159   -0.02104    0.02649
 15 O    -0.04711    0.02660   -0.00159
 16 O     0.04672    0.03268    0.00293
 17 O     0.00034   -0.08149   -0.78227
 18 O    -0.00233   -0.00542   -0.04034
 19 Pd    0.00043   -0.10099    0.03537
 20 Pd    0.02459    0.00602    1.26739
 21 O     0.09531   -0.11977   -0.20029
 22 O    -0.09164   -0.13272   -0.21790
 23 O    -0.00905    0.04768    0.05075
 24 O     0.00025    0.00408    0.87633
 25 Pd    0.00103   -0.04350   -0.15527
 26 Pd    0.00028    0.00157    0.34159
 27 O    -1.44956    0.01392   -0.73034
 28 O     1.44971    0.01386   -0.73004
 29 O    -0.00192    0.00579   -1.15597
 30 O    -0.00043   -0.00103    1.13847
 31 Pd    0.00599   -0.02543    0.26902
 32 Pd   -0.00380   -0.02423    0.36555
 33 O    -1.18947   -0.02417    0.06222
 34 O     1.19041   -0.02268    0.05532
 35 O    -0.00560    0.01723   -0.50104
 36 O     0.02047    0.01072    0.32667
 37 Pd    0.00512   -0.06186   -0.13233
 38 Pd    0.00489   -0.01085    0.01564
 39 O     0.00761    0.03874    0.01599
 40 O    -0.03599   -0.00599    0.01493
 41 O    -0.00317   -0.03893   -0.20703
 42 O    -0.00135    0.00080    0.00254
 43 Pd   -0.00379   -0.00471   -0.17751
 44 Pd    0.00540    0.44794   -0.86244
 45 O    -0.01325    0.21571    0.43190
 46 O     0.03993    0.23503    0.42617
 47 O    -0.00373   -0.08174    0.17156
 48 O    -0.00064    0.01475    0.89481
 49 Pd    0.00059    0.03701   -0.15191
 50 Pd   -0.00037   -0.04001    0.33784
 51 O    -1.45144   -0.01428   -0.73145
 52 O     1.45149   -0.01406   -0.73136
 53 O     0.00002    0.03434   -1.18113
 54 O     0.00120   -0.00176    1.09458
 55 Pd   -0.00355    0.01571    0.25261
 56 Pd   -0.00040   -0.06482    0.45702
 57 O    -1.20448    0.01597    0.06919
 58 O     1.20584    0.01416    0.07050
 59 O    -0.00847   -0.00639   -0.44439
 60 O    -0.00178    0.20165   -0.11829
 61 Pd    0.01050   -0.10590   -0.13113
 62 Pd   -0.00257   -0.00582    0.00962
 63 O     0.01794   -0.01243    0.00515
 64 O    -0.01636   -0.00011    0.00806
 65 O     0.00059   -0.02933    0.02649
 66 O    -0.00110    0.05789   -0.03455
 67 Pd   -0.00128    0.06055   -0.08954
 68 Pd   -0.00828    0.11076    0.06002
 69 O    -0.02105   -0.33301    0.28136
 70 O     0.03231   -0.32953    0.27222
 71 O     0.00599    0.01429    0.00726
 72 N    -0.07452   -0.00627    0.11582
 73 N     0.08058   -0.08177   -0.02118
 74 O    -0.02463    0.09373   -0.13345
 75 H    -0.00247   -0.01652   -0.06631

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.215091    1.444759   23.325148    ( 0.0000,  0.0000,  0.0000)
  73 N      3.151167    2.066430   24.313563    ( 0.0000,  0.0000,  0.0000)
  74 O      3.157368    3.437787   24.621399    ( 0.0000,  0.0000,  0.0000)
  75 H      3.258563    3.905744   23.754693    ( 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  02:20:27  -3.87   +inf  -350.068886    3      1      
iter:   2  02:24:59  -4.21  -3.37  -350.164540    3      1      
iter:   3  02:29:32  -4.45  -2.56  -350.068119    3      1      
iter:   4  02:34:04  -4.93  -3.28  -350.066719    3      1      
iter:   5  02:38:36  -5.40  -4.05  -350.066591    2      1      
iter:   6  02:43:06  -5.65  -4.46  -350.066543    2      1      
iter:   7  02:47:37  -5.89  -4.49  -350.066607    2      1      
iter:   8  02:52:08  -6.02  -4.51  -350.066577    2      1      
iter:   9  02:56:40  -6.23  -4.69  -350.066480    2      1      
iter:  10  03:01:11  -6.58  -4.40  -350.066611    2      1      
iter:  11  03:05:44  -6.89  -4.75  -350.066560    2      1      
iter:  12  03:10:16  -7.15  -4.57  -350.066562    2      1      
iter:  13  03:14:47  -7.38  -5.07  -350.066567    2      1      
iter:  14  03:19:17  -7.56  -5.02  -350.066562    1      1      

Converged after 14 iterations.

Dipole moment: (-55.270577, -37.192897, 0.172185) |e|*Ang

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

Kinetic:        +43.860908
Potential:     -251.250042
External:        +0.000000
XC:            -163.532574
Entropy (-ST):   -2.108914
Local:          +21.909603
--------------------------
Free energy:   -351.121019
Extrapolated:  -350.066562

Fermi level: -6.71479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76352    0.13766
  0   343     -6.75629    0.13384
  0   344     -6.74784    0.12931
  0   345     -6.72090    0.11450

  1   342     -6.72374    0.23216
  1   343     -6.70152    0.20750
  1   344     -6.68107    0.18511
  1   345     -6.67446    0.17802



Forces in eV/Ang:
  0 O    -0.00006   -0.01789    0.89966
  1 Pd    0.00036    0.00356   -0.14951
  2 Pd    0.00015    0.03876    0.34198
  3 O    -1.44255    0.00038   -0.73025
  4 O     1.44249    0.00022   -0.73022
  5 O    -0.00097   -0.03249   -1.20567
  6 O    -0.00047    0.00099    1.08226
  7 Pd   -0.00271    0.01481    0.27682
  8 Pd   -0.00091    0.07153    0.63448
  9 O    -1.17350    0.00631    0.06863
 10 O     1.17442    0.00685    0.06904
 11 O    -0.01075   -0.02220   -0.46606
 12 O     0.00190   -0.23046   -0.23617
 13 Pd   -0.01620    0.26682   -0.08261
 14 Pd   -0.00152   -0.02089    0.02679
 15 O    -0.04705    0.02659   -0.00110
 16 O     0.04670    0.03273    0.00354
 17 O    -0.00081   -0.08007   -0.78639
 18 O    -0.00235   -0.00540   -0.03950
 19 Pd    0.00089   -0.10071    0.03623
 20 Pd    0.01762   -0.00078    1.27853
 21 O     0.09386   -0.11657   -0.19740
 22 O    -0.09173   -0.13304   -0.21940
 23 O    -0.00942    0.04778    0.05133
 24 O     0.00025    0.00403    0.87628
 25 Pd    0.00100   -0.04348   -0.15533
 26 Pd    0.00029    0.00156    0.34167
 27 O    -1.44973    0.01390   -0.73049
 28 O     1.44988    0.01383   -0.73019
 29 O    -0.00198    0.00570   -1.15609
 30 O    -0.00043   -0.00101    1.13729
 31 Pd    0.00601   -0.02546    0.26852
 32 Pd   -0.00376   -0.02404    0.36515
 33 O    -1.18940   -0.02423    0.06204
 34 O     1.19031   -0.02275    0.05514
 35 O    -0.00559    0.01721   -0.50087
 36 O     0.02054    0.01132    0.32722
 37 Pd    0.00557   -0.06312   -0.13178
 38 Pd    0.00492   -0.01085    0.01596
 39 O     0.00768    0.03864    0.01654
 40 O    -0.03603   -0.00609    0.01545
 41 O    -0.00327   -0.03906   -0.20659
 42 O    -0.00147    0.00088    0.00335
 43 Pd   -0.00431   -0.00463   -0.17661
 44 Pd    0.00669    0.44809   -0.86038
 45 O    -0.01491    0.21262    0.43589
 46 O     0.04041    0.23409    0.42822
 47 O    -0.00314   -0.08171    0.17251
 48 O    -0.00064    0.01476    0.89478
 49 Pd    0.00060    0.03702   -0.15200
 50 Pd   -0.00036   -0.04000    0.33796
 51 O    -1.45157   -0.01428   -0.73161
 52 O     1.45163   -0.01406   -0.73152
 53 O    -0.00006    0.03435   -1.18125
 54 O     0.00118   -0.00174    1.09342
 55 Pd   -0.00355    0.01569    0.25197
 56 Pd   -0.00039   -0.06467    0.45621
 57 O    -1.20436    0.01597    0.06900
 58 O     1.20570    0.01418    0.07029
 59 O    -0.00846   -0.00637   -0.44432
 60 O    -0.00157    0.20191   -0.11739
 61 Pd    0.01051   -0.10622   -0.13062
 62 Pd   -0.00255   -0.00583    0.00994
 63 O     0.01789   -0.01246    0.00563
 64 O    -0.01632   -0.00014    0.00858
 65 O     0.00054   -0.02903    0.02715
 66 O    -0.00121    0.05779   -0.03370
 67 Pd   -0.00131    0.06060   -0.08881
 68 Pd   -0.00820    0.11056    0.06079
 69 O    -0.02111   -0.33291    0.28159
 70 O     0.03208   -0.32955    0.27247
 71 O     0.00597    0.01423    0.00767
 72 N    -0.04773    0.00014    0.04378
 73 N     0.04401   -0.04217    0.04671
 74 O    -0.00431    0.08115   -0.13503
 75 H    -0.00484   -0.01694   -0.06463

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.211479    1.441367   23.327362    ( 0.0000,  0.0000,  0.0000)
  73 N      3.155255    2.065163   24.314968    ( 0.0000,  0.0000,  0.0000)
  74 O      3.158226    3.436249   24.622137    ( 0.0000,  0.0000,  0.0000)
  75 H      3.253123    3.904408   23.754697    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:01:13  -3.83   +inf  -350.075434    2      1      
iter:   2  04:05:44  -3.71  -3.03  -350.632851    3      1      
iter:   3  04:10:15  -4.07  -2.18  -350.068114    3      1      
iter:   4  04:14:46  -4.72  -3.53  -350.067806    3      1      
iter:   5  04:19:17  -5.16  -4.15  -350.067303    2      1      
iter:   6  04:23:48  -5.48  -4.14  -350.067395    2      1      
iter:   7  04:28:19  -5.71  -4.37  -350.067285    2      1      
iter:   8  04:32:51  -6.01  -4.47  -350.067268    2      1      
iter:   9  04:37:23  -6.33  -4.48  -350.067336    2      1      
iter:  10  04:41:55  -6.70  -4.26  -350.067328    2      1      
iter:  11  04:46:27  -6.75  -4.61  -350.067178    2      1      
iter:  12  04:50:59  -7.01  -4.33  -350.067331    2      1      
iter:  13  04:55:31  -7.14  -4.75  -350.067303    2      1      
iter:  14  05:00:03  -7.40  -4.96  -350.067285    2      1      

Converged after 14 iterations.

Dipole moment: (-55.271918, -37.195588, 0.174198) |e|*Ang

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

Kinetic:        +43.841191
Potential:     -251.238042
External:        +0.000000
XC:            -163.526048
Entropy (-ST):   -2.108798
Local:          +21.910012
--------------------------
Free energy:   -351.121685
Extrapolated:  -350.067285

Fermi level: -6.71301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76175    0.13767
  0   343     -6.75464    0.13391
  0   344     -6.74596    0.12925
  0   345     -6.71913    0.11451

  1   342     -6.72196    0.23215
  1   343     -6.69971    0.20747
  1   344     -6.67933    0.18514
  1   345     -6.67273    0.17806



Forces in eV/Ang:
  0 O    -0.00005   -0.01794    0.89945
  1 Pd    0.00034    0.00340   -0.14907
  2 Pd    0.00014    0.03863    0.34203
  3 O    -1.44242    0.00024   -0.73002
  4 O     1.44236    0.00009   -0.72999
  5 O    -0.00097   -0.03250   -1.20516
  6 O    -0.00046    0.00083    1.08377
  7 Pd   -0.00268    0.01464    0.27810
  8 Pd   -0.00088    0.07131    0.63537
  9 O    -1.17352    0.00614    0.06949
 10 O     1.17441    0.00669    0.06989
 11 O    -0.01075   -0.02232   -0.46499
 12 O     0.00185   -0.23063   -0.23485
 13 Pd   -0.01602    0.26717   -0.08206
 14 Pd   -0.00146   -0.02092    0.02719
 15 O    -0.04725    0.02644   -0.00073
 16 O     0.04692    0.03262    0.00399
 17 O    -0.00109   -0.07882   -0.79076
 18 O    -0.00239   -0.00542   -0.03945
 19 Pd    0.00148   -0.10060    0.03646
 20 Pd    0.00942   -0.00663    1.28553
 21 O     0.09263   -0.11376   -0.19556
 22 O    -0.09190   -0.13346   -0.22207
 23 O    -0.00944    0.04802    0.05164
 24 O     0.00025    0.00407    0.87609
 25 Pd    0.00097   -0.04342   -0.15497
 26 Pd    0.00030    0.00172    0.34173
 27 O    -1.44957    0.01393   -0.73034
 28 O     1.44972    0.01386   -0.73004
 29 O    -0.00204    0.00564   -1.15556
 30 O    -0.00043   -0.00085    1.13876
 31 Pd    0.00604   -0.02544    0.26978
 32 Pd   -0.00372   -0.02364    0.36631
 33 O    -1.18938   -0.02420    0.06291
 34 O     1.19026   -0.02274    0.05600
 35 O    -0.00558    0.01735   -0.49978
 36 O     0.02053    0.01227    0.32784
 37 Pd    0.00605   -0.06443   -0.13142
 38 Pd    0.00495   -0.01069    0.01641
 39 O     0.00764    0.03858    0.01702
 40 O    -0.03602   -0.00614    0.01593
 41 O    -0.00336   -0.03894   -0.20590
 42 O    -0.00164    0.00090    0.00346
 43 Pd   -0.00483   -0.00441   -0.17670
 44 Pd    0.00802    0.44832   -0.86002
 45 O    -0.01599    0.21032    0.43858
 46 O     0.04063    0.23356    0.42950
 47 O    -0.00254   -0.08175    0.17252
 48 O    -0.00064    0.01475    0.89468
 49 Pd    0.00061    0.03718   -0.15156
 50 Pd   -0.00035   -0.04003    0.33807
 51 O    -1.45144   -0.01417   -0.73135
 52 O     1.45152   -0.01395   -0.73127
 53 O    -0.00012    0.03432   -1.18071
 54 O     0.00118   -0.00175    1.09456
 55 Pd   -0.00354    0.01580    0.25334
 56 Pd   -0.00038   -0.06465    0.45710
 57 O    -1.20440    0.01612    0.06985
 58 O     1.20573    0.01433    0.07111
 59 O    -0.00847   -0.00641   -0.44321
 60 O    -0.00146    0.20188   -0.11641
 61 Pd    0.01052   -0.10638   -0.13004
 62 Pd   -0.00251   -0.00585    0.01029
 63 O     0.01782   -0.01239    0.00602
 64 O    -0.01626   -0.00007    0.00897
 65 O     0.00051   -0.02907    0.02792
 66 O    -0.00126    0.05773   -0.03370
 67 Pd   -0.00137    0.06066   -0.08900
 68 Pd   -0.00809    0.11068    0.06070
 69 O    -0.02134   -0.33304    0.28130
 70 O     0.03206   -0.32979    0.27219
 71 O     0.00593    0.01413    0.00745
 72 N    -0.01636    0.02678    0.04529
 73 N     0.03673   -0.04862    0.06965
 74 O     0.00932    0.07628   -0.14264
 75 H    -0.01249   -0.01859   -0.06365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.207925    1.438092   23.329795    ( 0.0000,  0.0000,  0.0000)
  73 N      3.159660    2.063585   24.317102    ( 0.0000,  0.0000,  0.0000)
  74 O      3.159508    3.434398   24.622761    ( 0.0000,  0.0000,  0.0000)
  75 H      3.246759    3.902956   23.754665    ( 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  05:30:37  -3.78   +inf  -350.068541    2      1      
iter:   2  05:35:10  -4.39  -3.63  -350.092652    3      1      
iter:   3  05:39:41  -4.74  -2.86  -350.067868    2      1      
iter:   4  05:44:12  -5.12  -3.90  -350.068328    3      1      
iter:   5  05:48:45  -5.41  -3.99  -350.067885    3      1      
iter:   6  05:53:17  -5.61  -4.13  -350.068050    2      1      
iter:   7  05:57:47  -5.76  -4.31  -350.067986    2      1      
iter:   8  06:02:19  -5.91  -4.39  -350.068368    2      1      
iter:   9  06:06:51  -6.32  -3.93  -350.067962    2      1      
iter:  10  06:11:23  -6.60  -4.36  -350.068077    2      1      
iter:  11  06:15:53  -6.62  -4.53  -350.067876    2      1      
iter:  12  06:20:26  -6.78  -4.39  -350.068022    2      1      
iter:  13  06:24:58  -7.01  -4.79  -350.067990    2      1      
iter:  14  06:29:20  -7.22  -5.02  -350.068017    2      1      
iter:  15  06:33:52  -7.79  -4.64  -350.067934    2      1      

Converged after 15 iterations.

Dipole moment: (-55.273457, -37.197382, 0.174460) |e|*Ang

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

Kinetic:        +43.799759
Potential:     -251.207938
External:        +0.000000
XC:            -163.516032
Entropy (-ST):   -2.108801
Local:          +21.910677
--------------------------
Free energy:   -351.122335
Extrapolated:  -350.067934

Fermi level: -6.71220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76092    0.13766
  0   343     -6.75374    0.13386
  0   344     -6.74468    0.12900
  0   345     -6.71820    0.11444

  1   342     -6.72113    0.23215
  1   343     -6.69888    0.20744
  1   344     -6.67870    0.18535
  1   345     -6.67203    0.17818



Forces in eV/Ang:
  0 O    -0.00004   -0.01794    0.89941
  1 Pd    0.00032    0.00347   -0.14900
  2 Pd    0.00013    0.03868    0.34193
  3 O    -1.44200    0.00033   -0.73024
  4 O     1.44194    0.00018   -0.73022
  5 O    -0.00096   -0.03249   -1.20592
  6 O    -0.00044    0.00088    1.08759
  7 Pd   -0.00265    0.01473    0.27918
  8 Pd   -0.00086    0.07137    0.63598
  9 O    -1.17340    0.00625    0.06943
 10 O     1.17427    0.00680    0.06983
 11 O    -0.01075   -0.02227   -0.46539
 12 O     0.00174   -0.23034   -0.23420
 13 Pd   -0.01580    0.26775   -0.08118
 14 Pd   -0.00141   -0.02067    0.02834
 15 O    -0.04744    0.02644   -0.00069
 16 O     0.04713    0.03269    0.00406
 17 O    -0.00121   -0.07741   -0.79256
 18 O    -0.00233   -0.00553   -0.04053
 19 Pd    0.00239   -0.10024    0.03664
 20 Pd    0.00064   -0.01179    1.29256
 21 O     0.09016   -0.11075   -0.19478
 22 O    -0.09087   -0.13323   -0.22550
 23 O    -0.00899    0.04822    0.05132
 24 O     0.00026    0.00402    0.87600
 25 Pd    0.00093   -0.04347   -0.15493
 26 Pd    0.00030    0.00162    0.34160
 27 O    -1.44917    0.01387   -0.73054
 28 O     1.44932    0.01380   -0.73024
 29 O    -0.00209    0.00556   -1.15641
 30 O    -0.00043   -0.00095    1.14273
 31 Pd    0.00608   -0.02550    0.27098
 32 Pd   -0.00368   -0.02354    0.36722
 33 O    -1.18930   -0.02426    0.06288
 34 O     1.19014   -0.02281    0.05597
 35 O    -0.00556    0.01727   -0.50010
 36 O     0.02052    0.01334    0.32706
 37 Pd    0.00659   -0.06564   -0.13052
 38 Pd    0.00494   -0.01085    0.01747
 39 O     0.00747    0.03849    0.01734
 40 O    -0.03589   -0.00624    0.01623
 41 O    -0.00300   -0.03902   -0.20057
 42 O    -0.00189    0.00102    0.00243
 43 Pd   -0.00530   -0.00435   -0.17697
 44 Pd    0.00946    0.44807   -0.86041
 45 O    -0.01767    0.20857    0.44023
 46 O     0.04135    0.23338    0.43036
 47 O    -0.00166   -0.08186    0.17209
 48 O    -0.00064    0.01478    0.89454
 49 Pd    0.00062    0.03718   -0.15154
 50 Pd   -0.00034   -0.03997    0.33787
 51 O    -1.45101   -0.01419   -0.73162
 52 O     1.45110   -0.01398   -0.73154
 53 O    -0.00017    0.03434   -1.18149
 54 O     0.00118   -0.00168    1.09861
 55 Pd   -0.00354    0.01573    0.25445
 56 Pd   -0.00037   -0.06456    0.45771
 57 O    -1.20427    0.01608    0.06972
 58 O     1.20559    0.01429    0.07095
 59 O    -0.00853   -0.00634   -0.44338
 60 O    -0.00140    0.20118   -0.11673
 61 Pd    0.01054   -0.10674   -0.12904
 62 Pd   -0.00240   -0.00583    0.01126
 63 O     0.01782   -0.01244    0.00596
 64 O    -0.01626   -0.00012    0.00881
 65 O     0.00028   -0.02943    0.03045
 66 O    -0.00101    0.05774   -0.03489
 67 Pd   -0.00134    0.06064   -0.08925
 68 Pd   -0.00798    0.11122    0.06010
 69 O    -0.02268   -0.33354    0.28007
 70 O     0.03312   -0.33040    0.27108
 71 O     0.00594    0.01414    0.00710
 72 N     0.02599    0.05011    0.07001
 73 N     0.03382   -0.07675    0.08326
 74 O     0.02173    0.06680   -0.14054
 75 H    -0.02147   -0.02350   -0.06522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.204735    1.435162   23.333141    ( 0.0000,  0.0000,  0.0000)
  73 N      3.164476    2.061114   24.319634    ( 0.0000,  0.0000,  0.0000)
  74 O      3.161191    3.432278   24.623242    ( 0.0000,  0.0000,  0.0000)
  75 H      3.239510    3.901358   23.754519    ( 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  07:01:48  -3.61   +inf  -350.297568    3      1      
iter:   2  07:06:19  -2.45  -2.37  -359.758824    4      1      
iter:   3  07:10:50  -2.90  -1.61  -350.193964    4      1      
iter:   4  07:15:21  -3.32  -2.50  -350.078559    4      1      
iter:   5  07:19:53  -4.10  -3.25  -350.070816    3      1      
iter:   6  07:24:24  -4.74  -3.54  -350.070430    3      1      
iter:   7  07:28:54  -4.96  -3.47  -350.068977    2      1      
iter:   8  07:33:26  -5.47  -3.99  -350.069046    2      1      
iter:   9  07:37:58  -5.96  -3.99  -350.068917    2      1      
iter:  10  07:42:29  -6.06  -4.06  -350.068849    2      1      
iter:  11  07:46:59  -6.30  -4.20  -350.068779    3      1      
iter:  12  07:51:32  -6.52  -4.11  -350.068648    2      1      
iter:  13  07:56:05  -6.59  -3.89  -350.068737    2      1      
iter:  14  08:00:37  -6.56  -4.37  -350.068695    2      1      
iter:  15  08:05:09  -6.71  -4.64  -350.068654    2      1      
iter:  16  08:09:40  -7.24  -4.83  -350.068687    2      1      
iter:  17  08:14:10  -7.50  -4.89  -350.068682    2      1      

Converged after 17 iterations.

Dipole moment: (-55.275095, -37.200312, 0.175963) |e|*Ang

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

Kinetic:        +43.784426
Potential:     -251.191251
External:        +0.000000
XC:            -163.518075
Entropy (-ST):   -2.108683
Local:          +21.910559
--------------------------
Free energy:   -351.123023
Extrapolated:  -350.068682

Fermi level: -6.71173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76053    0.13769
  0   343     -6.75359    0.13403
  0   344     -6.74460    0.12921
  0   345     -6.71792    0.11455

  1   342     -6.72064    0.23211
  1   343     -6.69837    0.20739
  1   344     -6.67803    0.18512
  1   345     -6.67151    0.17812



Forces in eV/Ang:
  0 O    -0.00003   -0.01790    0.89790
  1 Pd    0.00031    0.00349   -0.14903
  2 Pd    0.00012    0.03872    0.34140
  3 O    -1.44142    0.00030   -0.73011
  4 O     1.44136    0.00015   -0.73007
  5 O    -0.00096   -0.03246   -1.20484
  6 O    -0.00044    0.00095    1.08397
  7 Pd   -0.00262    0.01471    0.27675
  8 Pd   -0.00083    0.07140    0.63391
  9 O    -1.17336    0.00619    0.06903
 10 O     1.17422    0.00676    0.06944
 11 O    -0.01073   -0.02223   -0.46587
 12 O     0.00176   -0.23064   -0.23574
 13 Pd   -0.01546    0.26703   -0.08399
 14 Pd   -0.00138   -0.02057    0.02599
 15 O    -0.04757    0.02634   -0.00142
 16 O     0.04719    0.03268    0.00369
 17 O    -0.00116   -0.07689   -0.79729
 18 O    -0.00228   -0.00521   -0.03989
 19 Pd    0.00350   -0.10023    0.03612
 20 Pd   -0.00878   -0.01931    1.29654
 21 O     0.08949   -0.10888   -0.19011
 22 O    -0.09146   -0.13294   -0.22326
 23 O    -0.00775    0.04793    0.05175
 24 O     0.00026    0.00401    0.87454
 25 Pd    0.00091   -0.04334   -0.15491
 26 Pd    0.00031    0.00163    0.34112
 27 O    -1.44858    0.01392   -0.73042
 28 O     1.44874    0.01385   -0.73011
 29 O    -0.00210    0.00556   -1.15541
 30 O    -0.00044   -0.00093    1.13893
 31 Pd    0.00611   -0.02547    0.26846
 32 Pd   -0.00366   -0.02344    0.36563
 33 O    -1.18924   -0.02421    0.06246
 34 O     1.19006   -0.02276    0.05554
 35 O    -0.00556    0.01729   -0.50075
 36 O     0.02044    0.01291    0.32577
 37 Pd    0.00710   -0.06581   -0.13332
 38 Pd    0.00502   -0.01080    0.01529
 39 O     0.00746    0.03845    0.01595
 40 O    -0.03592   -0.00628    0.01528
 41 O    -0.00388   -0.03910   -0.21014
 42 O    -0.00196    0.00080    0.00309
 43 Pd   -0.00532   -0.00399   -0.17823
 44 Pd    0.01056    0.44942   -0.86072
 45 O    -0.01686    0.20655    0.43934
 46 O     0.03937    0.23248    0.43083
 47 O    -0.00033   -0.08175    0.17267
 48 O    -0.00063    0.01472    0.89309
 49 Pd    0.00063    0.03707   -0.15155
 50 Pd   -0.00033   -0.04003    0.33739
 51 O    -1.45043   -0.01420   -0.73142
 52 O     1.45053   -0.01399   -0.73134
 53 O    -0.00023    0.03423   -1.18043
 54 O     0.00116   -0.00177    1.09497
 55 Pd   -0.00354    0.01567    0.25198
 56 Pd   -0.00037   -0.06450    0.45590
 57 O    -1.20422    0.01610    0.06937
 58 O     1.20554    0.01431    0.07057
 59 O    -0.00846   -0.00641   -0.44420
 60 O    -0.00132    0.20253   -0.11752
 61 Pd    0.01050   -0.10690   -0.13203
 62 Pd   -0.00247   -0.00586    0.00912
 63 O     0.01761   -0.01241    0.00542
 64 O    -0.01609   -0.00011    0.00859
 65 O     0.00093   -0.02860    0.02498
 66 O    -0.00160    0.05762   -0.03418
 67 Pd   -0.00125    0.06057   -0.08997
 68 Pd   -0.00782    0.11123    0.06078
 69 O    -0.02143   -0.33280    0.28283
 70 O     0.03155   -0.33009    0.27418
 71 O     0.00614    0.01431    0.00795
 72 N     0.05342    0.01371    0.00656
 73 N     0.00979   -0.04447    0.11165
 74 O     0.03164    0.07527   -0.12092
 75 H    -0.02462   -0.03202   -0.06669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.202131    1.432014   23.335826    ( 0.0000,  0.0000,  0.0000)
  73 N      3.168965    2.058723   24.322871    ( 0.0000,  0.0000,  0.0000)
  74 O      3.163316    3.430155   24.623823    ( 0.0000,  0.0000,  0.0000)
  75 H      3.231708    3.899655   23.754273    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:24:56  -3.73   +inf  -350.074280    2      1      
iter:   2  08:29:28  -3.95  -3.17  -350.327916    3      1      
iter:   3  08:33:59  -4.24  -2.34  -350.069457    3      1      
iter:   4  08:38:31  -4.73  -3.53  -350.070614    3      1      
iter:   5  08:43:02  -5.27  -3.66  -350.069267    3      1      
iter:   6  08:47:34  -5.66  -4.03  -350.069404    2      1      
iter:   7  08:52:07  -5.82  -4.33  -350.069290    2      1      
iter:   8  08:56:40  -5.78  -4.12  -350.069316    2      1      
iter:   9  09:01:12  -6.09  -4.57  -350.069339    2      1      
iter:  10  09:05:44  -6.39  -4.63  -350.069289    2      1      
iter:  11  09:10:16  -6.68  -4.44  -350.069235    2      1      
iter:  12  09:14:46  -6.93  -4.58  -350.069401    2      1      
iter:  13  09:19:16  -7.25  -4.41  -350.069281    2      1      
iter:  14  09:23:48  -7.63  -5.05  -350.069266    2      1      

Converged after 14 iterations.

Dipole moment: (-55.276888, -37.201006, 0.174136) |e|*Ang

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

Kinetic:        +43.748471
Potential:     -251.172640
External:        +0.000000
XC:            -163.500960
Entropy (-ST):   -2.108619
Local:          +21.910172
--------------------------
Free energy:   -351.123576
Extrapolated:  -350.069266

Fermi level: -6.71303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76182    0.13769
  0   343     -6.75493    0.13406
  0   344     -6.74571    0.12911
  0   345     -6.71921    0.11454

  1   342     -6.72194    0.23212
  1   343     -6.69968    0.20741
  1   344     -6.67934    0.18514
  1   345     -6.67280    0.17811



Forces in eV/Ang:
  0 O    -0.00002   -0.01793    0.89941
  1 Pd    0.00029    0.00359   -0.14900
  2 Pd    0.00011    0.03871    0.34221
  3 O    -1.44230    0.00035   -0.72988
  4 O     1.44223    0.00021   -0.72985
  5 O    -0.00095   -0.03248   -1.20486
  6 O    -0.00042    0.00091    1.08371
  7 Pd   -0.00260    0.01475    0.27779
  8 Pd   -0.00080    0.07137    0.63441
  9 O    -1.17350    0.00625    0.06918
 10 O     1.17433    0.00682    0.06958
 11 O    -0.01073   -0.02222   -0.46538
 12 O     0.00167   -0.23076   -0.23413
 13 Pd   -0.01523    0.26699   -0.08304
 14 Pd   -0.00134   -0.02053    0.02686
 15 O    -0.04758    0.02631   -0.00118
 16 O     0.04721    0.03271    0.00385
 17 O    -0.00171   -0.07616   -0.79918
 18 O    -0.00225   -0.00539   -0.04033
 19 Pd    0.00427   -0.09997    0.03637
 20 Pd   -0.01586   -0.02175    1.30431
 21 O     0.08818   -0.10682   -0.19133
 22 O    -0.09131   -0.13313   -0.22782
 23 O    -0.00738    0.04792    0.05144
 24 O     0.00026    0.00396    0.87600
 25 Pd    0.00088   -0.04340   -0.15482
 26 Pd    0.00031    0.00158    0.34189
 27 O    -1.44949    0.01388   -0.73017
 28 O     1.44964    0.01381   -0.72985
 29 O    -0.00216    0.00554   -1.15542
 30 O    -0.00043   -0.00097    1.13884
 31 Pd    0.00613   -0.02553    0.26950
 32 Pd   -0.00362   -0.02341    0.36630
 33 O    -1.18942   -0.02427    0.06259
 34 O     1.19021   -0.02283    0.05568
 35 O    -0.00555    0.01724   -0.50022
 36 O     0.02045    0.01382    0.32683
 37 Pd    0.00751   -0.06646   -0.13243
 38 Pd    0.00503   -0.01077    0.01618
 39 O     0.00754    0.03841    0.01676
 40 O    -0.03601   -0.00633    0.01574
 41 O    -0.00364   -0.03904   -0.20662
 42 O    -0.00209    0.00097    0.00280
 43 Pd   -0.00611   -0.00411   -0.17755
 44 Pd    0.01245    0.44856   -0.86081
 45 O    -0.01886    0.20467    0.44082
 46 O     0.04035    0.23200    0.43168
 47 O     0.00057   -0.08137    0.17197
 48 O    -0.00063    0.01478    0.89454
 49 Pd    0.00064    0.03708   -0.15152
 50 Pd   -0.00033   -0.03996    0.33815
 51 O    -1.45129   -0.01422   -0.73123
 52 O     1.45139   -0.01402   -0.73115
 53 O    -0.00026    0.03422   -1.18046
 54 O     0.00115   -0.00170    1.09491
 55 Pd   -0.00353    0.01567    0.25308
 56 Pd   -0.00036   -0.06432    0.45648
 57 O    -1.20435    0.01610    0.06949
 58 O     1.20565    0.01432    0.07066
 59 O    -0.00848   -0.00635   -0.44360
 60 O    -0.00123    0.20237   -0.11630
 61 Pd    0.01045   -0.10704   -0.13084
 62 Pd   -0.00241   -0.00586    0.00987
 63 O     0.01776   -0.01245    0.00561
 64 O    -0.01621   -0.00016    0.00861
 65 O     0.00061   -0.02877    0.02753
 66 O    -0.00167    0.05763   -0.03439
 67 Pd   -0.00132    0.06056   -0.08997
 68 Pd   -0.00771    0.11150    0.05999
 69 O    -0.02183   -0.33283    0.28006
 70 O     0.03167   -0.33021    0.27151
 71 O     0.00611    0.01405    0.00687
 72 N     0.07849    0.05875    0.06677
 73 N    -0.01734   -0.07849    0.01491
 74 O     0.05400    0.08123   -0.11695
 75 H    -0.02312   -0.04348   -0.06455

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.200140    1.429646   23.339247    ( 0.0000,  0.0000,  0.0000)
  73 N      3.172990    2.055676   24.325283    ( 0.0000,  0.0000,  0.0000)
  74 O      3.166101    3.427991   24.624349    ( 0.0000,  0.0000,  0.0000)
  75 H      3.223376    3.897808   23.753989    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:46:31  -3.75   +inf  -350.074133    3      1      
iter:   2  09:51:02  -4.08  -3.25  -350.211936    3      1      
iter:   3  09:55:32  -4.34  -2.48  -350.076196    3      1      
iter:   4  10:00:03  -4.82  -3.06  -350.070284    3      1      
iter:   5  10:04:34  -5.45  -3.89  -350.069965    3      1      
iter:   6  10:09:05  -5.79  -4.30  -350.069828    2      1      
iter:   7  10:13:35  -6.03  -4.33  -350.069900    2      1      
iter:   8  10:18:05  -5.94  -4.32  -350.069815    2      1      
iter:   9  10:22:37  -6.04  -4.54  -350.069624    2      1      
iter:  10  10:27:08  -6.38  -4.21  -350.069802    2      1      
iter:  11  10:31:38  -6.91  -4.76  -350.069799    2      1      
iter:  12  10:36:08  -7.31  -4.55  -350.069795    2      1      
iter:  13  10:40:39  -7.65  -4.98  -350.069804    2      1      

Converged after 13 iterations.

Dipole moment: (-55.278963, -37.204100, 0.174206) |e|*Ang

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

Kinetic:        +43.841390
Potential:     -251.248453
External:        +0.000000
XC:            -163.520110
Entropy (-ST):   -2.108618
Local:          +21.911678
--------------------------
Free energy:   -351.124114
Extrapolated:  -350.069804

Fermi level: -6.71302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76183    0.13770
  0   343     -6.75494    0.13406
  0   344     -6.74570    0.12910
  0   345     -6.71925    0.11457

  1   342     -6.72198    0.23217
  1   343     -6.69972    0.20747
  1   344     -6.67931    0.18512
  1   345     -6.67277    0.17809



Forces in eV/Ang:
  0 O    -0.00002   -0.01786    0.89968
  1 Pd    0.00028    0.00367   -0.14960
  2 Pd    0.00011    0.03883    0.34178
  3 O    -1.44244    0.00047   -0.73035
  4 O     1.44238    0.00033   -0.73032
  5 O    -0.00094   -0.03247   -1.20555
  6 O    -0.00041    0.00107    1.08243
  7 Pd   -0.00258    0.01484    0.27705
  8 Pd   -0.00078    0.07159    0.63371
  9 O    -1.17353    0.00637    0.06861
 10 O     1.17434    0.00694    0.06900
 11 O    -0.01073   -0.02209   -0.46608
 12 O     0.00161   -0.23061   -0.23389
 13 Pd   -0.01500    0.26611   -0.08329
 14 Pd   -0.00129   -0.02031    0.02707
 15 O    -0.04748    0.02635   -0.00107
 16 O     0.04712    0.03276    0.00404
 17 O    -0.00203   -0.07513   -0.79803
 18 O    -0.00223   -0.00534   -0.03951
 19 Pd    0.00491   -0.09934    0.03642
 20 Pd   -0.02152   -0.02730    1.30959
 21 O     0.08616   -0.10369   -0.18817
 22 O    -0.08994   -0.13144   -0.22705
 23 O    -0.00701    0.04836    0.05107
 24 O     0.00026    0.00390    0.87627
 25 Pd    0.00085   -0.04332   -0.15537
 26 Pd    0.00032    0.00145    0.34152
 27 O    -1.44968    0.01387   -0.73056
 28 O     1.44984    0.01379   -0.73024
 29 O    -0.00220    0.00548   -1.15634
 30 O    -0.00043   -0.00110    1.13756
 31 Pd    0.00616   -0.02551    0.26871
 32 Pd   -0.00360   -0.02358    0.36603
 33 O    -1.18948   -0.02421    0.06204
 34 O     1.19024   -0.02278    0.05512
 35 O    -0.00555    0.01713   -0.50090
 36 O     0.02045    0.01382    0.32627
 37 Pd    0.00784   -0.06616   -0.13241
 38 Pd    0.00504   -0.01094    0.01645
 39 O     0.00762    0.03839    0.01680
 40 O    -0.03609   -0.00633    0.01581
 41 O    -0.00368   -0.03926   -0.20583
 42 O    -0.00219    0.00091    0.00342
 43 Pd   -0.00728   -0.00422   -0.17674
 44 Pd    0.01455    0.44791   -0.85808
 45 O    -0.02010    0.20254    0.44344
 46 O     0.04096    0.23087    0.43458
 47 O     0.00156   -0.08171    0.17252
 48 O    -0.00063    0.01476    0.89479
 49 Pd    0.00065    0.03695   -0.15215
 50 Pd   -0.00032   -0.03997    0.33771
 51 O    -1.45144   -0.01432   -0.73172
 52 O     1.45156   -0.01412   -0.73164
 53 O    -0.00030    0.03422   -1.18131
 54 O     0.00115   -0.00171    1.09387
 55 Pd   -0.00353    0.01552    0.25234
 56 Pd   -0.00036   -0.06421    0.45590
 57 O    -1.20432    0.01593    0.06891
 58 O     1.20561    0.01415    0.07006
 59 O    -0.00849   -0.00637   -0.44424
 60 O    -0.00116    0.20271   -0.11635
 61 Pd    0.01040   -0.10726   -0.13078
 62 Pd   -0.00239   -0.00583    0.01012
 63 O     0.01778   -0.01256    0.00565
 64 O    -0.01624   -0.00028    0.00867
 65 O     0.00061   -0.02856    0.02730
 66 O    -0.00177    0.05771   -0.03388
 67 Pd   -0.00144    0.06029   -0.08935
 68 Pd   -0.00755    0.11138    0.06041
 69 O    -0.02215   -0.33278    0.28069
 70 O     0.03174   -0.33030    0.27224
 71 O     0.00614    0.01402    0.00722
 72 N     0.09399   -0.01749   -0.05553
 73 N    -0.01570   -0.02018    0.09886
 74 O     0.06360    0.08045   -0.09979
 75 H    -0.02811   -0.05705   -0.06249

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.198656    1.426895   23.341687    ( 0.0000,  0.0000,  0.0000)
  73 N      3.176875    2.052856   24.328525    ( 0.0000,  0.0000,  0.0000)
  74 O      3.169355    3.425764   24.624894    ( 0.0000,  0.0000,  0.0000)
  75 H      3.214606    3.895798   23.753665    ( 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  11:06:01  -3.75   +inf  -350.071656    3      1      
iter:   2  11:10:33  -4.44  -3.70  -350.077340    3      1      
iter:   3  11:15:03  -4.78  -3.13  -350.079286    3      1      
iter:   4  11:19:34  -5.09  -3.10  -350.070237    3      1      
iter:   5  11:24:06  -5.50  -3.59  -350.070546    3      1      
iter:   6  11:28:38  -5.87  -4.13  -350.070457    2      1      
iter:   7  11:33:09  -5.98  -4.22  -350.070451    2      1      
iter:   8  11:37:40  -5.80  -4.11  -350.070544    2      1      
iter:   9  11:42:11  -6.16  -4.53  -350.070451    2      1      
iter:  10  11:46:42  -6.41  -4.55  -350.070440    2      1      
iter:  11  11:51:13  -7.06  -4.57  -350.070533    2      1      
iter:  12  11:55:43  -7.12  -4.57  -350.070420    2      1      
iter:  13  12:00:14  -7.24  -4.94  -350.070432    2      1      
iter:  14  12:04:45  -7.60  -5.05  -350.070451    2      1      

Converged after 14 iterations.

Dipole moment: (-55.280901, -37.204352, 0.171478) |e|*Ang

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

Kinetic:        +43.777029
Potential:     -251.203701
External:        +0.000000
XC:            -163.498955
Entropy (-ST):   -2.108586
Local:          +21.909469
--------------------------
Free energy:   -351.124744
Extrapolated:  -350.070451

Fermi level: -6.71545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76428    0.13771
  0   343     -6.75747    0.13412
  0   344     -6.74811    0.12910
  0   345     -6.72174    0.11461

  1   342     -6.72439    0.23215
  1   343     -6.70217    0.20749
  1   344     -6.68166    0.18503
  1   345     -6.67515    0.17804



Forces in eV/Ang:
  0 O    -0.00001   -0.01785    0.89994
  1 Pd    0.00027    0.00403   -0.14929
  2 Pd    0.00010    0.03891    0.34245
  3 O    -1.44263    0.00067   -0.72990
  4 O     1.44256    0.00053   -0.72987
  5 O    -0.00094   -0.03248   -1.20506
  6 O    -0.00040    0.00114    1.08119
  7 Pd   -0.00256    0.01517    0.27669
  8 Pd   -0.00076    0.07174    0.63323
  9 O    -1.17360    0.00665    0.06873
 10 O     1.17439    0.00723    0.06913
 11 O    -0.01073   -0.02199   -0.46611
 12 O     0.00157   -0.23063   -0.23414
 13 Pd   -0.01472    0.26616   -0.08416
 14 Pd   -0.00129   -0.02017    0.02613
 15 O    -0.04767    0.02646   -0.00153
 16 O     0.04725    0.03296    0.00369
 17 O    -0.00185   -0.07478   -0.79877
 18 O    -0.00215   -0.00532   -0.04015
 19 Pd    0.00585   -0.09939    0.03687
 20 Pd   -0.02690   -0.03059    1.30859
 21 O     0.08579   -0.10387   -0.18887
 22 O    -0.09030   -0.13219   -0.22902
 23 O    -0.00591    0.04763    0.05113
 24 O     0.00026    0.00379    0.87643
 25 Pd    0.00084   -0.04352   -0.15501
 26 Pd    0.00032    0.00118    0.34210
 27 O    -1.44989    0.01372   -0.73008
 28 O     1.45004    0.01364   -0.72976
 29 O    -0.00220    0.00549   -1.15584
 30 O    -0.00043   -0.00135    1.13664
 31 Pd    0.00618   -0.02577    0.26834
 32 Pd   -0.00359   -0.02391    0.36572
 33 O    -1.18956   -0.02446    0.06216
 34 O     1.19031   -0.02304    0.05522
 35 O    -0.00555    0.01682   -0.50100
 36 O     0.02035    0.01414    0.32577
 37 Pd    0.00815   -0.06689   -0.13323
 38 Pd    0.00506   -0.01118    0.01560
 39 O     0.00749    0.03820    0.01643
 40 O    -0.03600   -0.00653    0.01547
 41 O    -0.00396   -0.03919   -0.20750
 42 O    -0.00230    0.00096    0.00297
 43 Pd   -0.00769   -0.00398   -0.17759
 44 Pd    0.01561    0.44837   -0.86119
 45 O    -0.02030    0.20218    0.44031
 46 O     0.04025    0.23130    0.43410
 47 O     0.00328   -0.08116    0.17156
 48 O    -0.00063    0.01485    0.89489
 49 Pd    0.00066    0.03682   -0.15190
 50 Pd   -0.00032   -0.03977    0.33818
 51 O    -1.45156   -0.01438   -0.73136
 52 O     1.45168   -0.01418   -0.73129
 53 O    -0.00032    0.03419   -1.18074
 54 O     0.00114   -0.00152    1.09319
 55 Pd   -0.00352    0.01542    0.25204
 56 Pd   -0.00036   -0.06388    0.45545
 57 O    -1.20435    0.01589    0.06906
 58 O     1.20565    0.01411    0.07020
 59 O    -0.00849   -0.00615   -0.44434
 60 O    -0.00115    0.20280   -0.11669
 61 Pd    0.01033   -0.10730   -0.13189
 62 Pd   -0.00237   -0.00565    0.00923
 63 O     0.01784   -0.01256    0.00524
 64 O    -0.01629   -0.00031    0.00836
 65 O     0.00085   -0.02850    0.02631
 66 O    -0.00196    0.05761   -0.03432
 67 Pd   -0.00130    0.06020   -0.08925
 68 Pd   -0.00743    0.11208    0.06061
 69 O    -0.02197   -0.33256    0.28008
 70 O     0.03128   -0.33049    0.27212
 71 O     0.00625    0.01417    0.00698
 72 N     0.09825   -0.00865   -0.00454
 73 N     0.00284   -0.05174    0.03182
 74 O     0.05471    0.10460   -0.09433
 75 H    -0.02707   -0.07293   -0.05624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.197667    1.424344   23.344542    ( 0.0000,  0.0000,  0.0000)
  73 N      3.180877    2.049470   24.331425    ( 0.0000,  0.0000,  0.0000)
  74 O      3.172935    3.423722   24.625479    ( 0.0000,  0.0000,  0.0000)
  75 H      3.205247    3.893568   23.753386    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:32:52  -3.72   +inf  -350.097052    2      1      
iter:   2  12:37:25  -3.29  -2.80  -351.626872    3      1      
iter:   3  12:41:57  -3.70  -1.97  -350.079568    3      1      
iter:   4  12:46:30  -4.32  -3.09  -350.072571    3      1      
iter:   5  12:51:02  -4.91  -3.75  -350.071233    3      1      
iter:   6  12:55:32  -5.39  -4.04  -350.071228    3      1      
iter:   7  13:00:07  -5.66  -4.37  -350.071024    2      1      
iter:   8  13:04:38  -5.80  -4.20  -350.070910    2      1      
iter:   9  13:09:09  -6.05  -4.29  -350.071060    2      1      
iter:  10  13:13:39  -6.59  -4.17  -350.070977    2      1      
iter:  11  13:18:10  -6.98  -4.63  -350.070954    2      1      
iter:  12  13:22:42  -7.21  -4.69  -350.071094    2      1      
iter:  13  13:27:14  -7.43  -4.55  -350.071020    2      1      

Converged after 13 iterations.

Dipole moment: (-55.283076, -37.206391, 0.168881) |e|*Ang

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

Kinetic:        +43.781855
Potential:     -251.215831
External:        +0.000000
XC:            -163.492478
Entropy (-ST):   -2.108614
Local:          +21.909741
--------------------------
Free energy:   -351.125327
Extrapolated:  -350.071020

Fermi level: -6.71742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76623    0.13770
  0   343     -6.75941    0.13411
  0   344     -6.74998    0.12904
  0   345     -6.72369    0.11459

  1   342     -6.72633    0.23212
  1   343     -6.70410    0.20745
  1   344     -6.68368    0.18508
  1   345     -6.67718    0.17811



Forces in eV/Ang:
  0 O    -0.00000   -0.01795    0.89967
  1 Pd    0.00026    0.00321   -0.14901
  2 Pd    0.00009    0.03867    0.34187
  3 O    -1.44220    0.00008   -0.72997
  4 O     1.44214   -0.00005   -0.72994
  5 O    -0.00093   -0.03260   -1.20463
  6 O    -0.00039    0.00084    1.08454
  7 Pd   -0.00255    0.01434    0.27858
  8 Pd   -0.00074    0.07146    0.63477
  9 O    -1.17375    0.00582    0.07009
 10 O     1.17454    0.00640    0.07048
 11 O    -0.01073   -0.02224   -0.46426
 12 O     0.00152   -0.23093   -0.23250
 13 Pd   -0.01457    0.26428   -0.08277
 14 Pd   -0.00123   -0.02030    0.02746
 15 O    -0.04770    0.02599   -0.00054
 16 O     0.04731    0.03249    0.00476
 17 O    -0.00234   -0.07411   -0.79635
 18 O    -0.00210   -0.00524   -0.03953
 19 Pd    0.00649   -0.09903    0.03752
 20 Pd   -0.03095   -0.03415    1.31568
 21 O     0.08428   -0.10164   -0.18763
 22 O    -0.08920   -0.13073   -0.22931
 23 O    -0.00533    0.04806    0.05039
 24 O     0.00027    0.00407    0.87636
 25 Pd    0.00082   -0.04297   -0.15486
 26 Pd    0.00032    0.00186    0.34175
 27 O    -1.44943    0.01412   -0.73030
 28 O     1.44958    0.01405   -0.72997
 29 O    -0.00223    0.00562   -1.15556
 30 O    -0.00042   -0.00069    1.13914
 31 Pd    0.00619   -0.02522    0.27038
 32 Pd   -0.00357   -0.02304    0.36745
 33 O    -1.18968   -0.02389    0.06353
 34 O     1.19041   -0.02247    0.05659
 35 O    -0.00554    0.01763   -0.49912
 36 O     0.02038    0.01441    0.32677
 37 Pd    0.00838   -0.06593   -0.13138
 38 Pd    0.00508   -0.01061    0.01652
 39 O     0.00747    0.03848    0.01748
 40 O    -0.03598   -0.00622    0.01655
 41 O    -0.00389   -0.03930   -0.20318
 42 O    -0.00238    0.00082    0.00367
 43 Pd   -0.00903   -0.00406   -0.17630
 44 Pd    0.01796    0.44796   -0.85957
 45 O    -0.02123    0.20045    0.44188
 46 O     0.04053    0.23034    0.43660
 47 O     0.00434   -0.08140    0.17102
 48 O    -0.00063    0.01462    0.89496
 49 Pd    0.00066    0.03714   -0.15143
 50 Pd   -0.00031   -0.04022    0.33802
 51 O    -1.45127   -0.01416   -0.73120
 52 O     1.45140   -0.01396   -0.73113
 53 O    -0.00034    0.03409   -1.18049
 54 O     0.00114   -0.00193    1.09517
 55 Pd   -0.00353    0.01567    0.25382
 56 Pd   -0.00035   -0.06434    0.45672
 57 O    -1.20454    0.01618    0.07033
 58 O     1.20584    0.01440    0.07146
 59 O    -0.00852   -0.00675   -0.44240
 60 O    -0.00111    0.20319   -0.11544
 61 Pd    0.01027   -0.10699   -0.12999
 62 Pd   -0.00231   -0.00602    0.00984
 63 O     0.01743   -0.01244    0.00610
 64 O    -0.01589   -0.00020    0.00922
 65 O     0.00071   -0.02822    0.02888
 66 O    -0.00194    0.05769   -0.03381
 67 Pd   -0.00141    0.06001   -0.08870
 68 Pd   -0.00722    0.11184    0.06087
 69 O    -0.02272   -0.33265    0.27939
 70 O     0.03176   -0.33073    0.27158
 71 O     0.00628    0.01420    0.00652
 72 N     0.10869   -0.03287   -0.06610
 73 N    -0.00564    0.01531    0.04425
 74 O     0.05017    0.10385   -0.08786
 75 H    -0.02813   -0.08691   -0.05372

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.197085    1.421754   23.346813    ( 0.0000,  0.0000,  0.0000)
  73 N      3.184674    2.046617   24.334560    ( 0.0000,  0.0000,  0.0000)
  74 O      3.176738    3.421572   24.626108    ( 0.0000,  0.0000,  0.0000)
  75 H      3.195508    3.891225   23.753128    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:54:30  -3.72   +inf  -350.073172    3      1      
iter:   2  13:59:01  -4.40  -3.60  -350.087755    3      1      
iter:   3  14:03:32  -4.69  -2.91  -350.079964    3      1      
iter:   4  14:08:03  -5.04  -3.10  -350.071107    3      1      
iter:   5  14:12:33  -5.53  -3.60  -350.071474    3      1      
iter:   6  14:17:04  -6.00  -3.99  -350.071360    2      1      
iter:   7  14:21:35  -6.17  -4.21  -350.071341    2      1      
iter:   8  14:26:07  -5.84  -4.09  -350.071431    2      1      
iter:   9  14:30:39  -5.96  -4.47  -350.071509    2      1      
iter:  10  14:35:03  -6.61  -4.20  -350.071235    2      1      
iter:  11  14:39:35  -6.82  -4.25  -350.071443    2      1      
iter:  12  14:44:08  -7.07  -4.55  -350.071373    2      1      
iter:  13  14:48:39  -7.16  -4.55  -350.071347    2      1      
iter:  14  14:53:12  -7.48  -4.88  -350.071339    2      1      

Converged after 14 iterations.

Dipole moment: (-55.285442, -37.206600, 0.166179) |e|*Ang

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

Kinetic:        +43.692504
Potential:     -251.149961
External:        +0.000000
XC:            -163.467919
Entropy (-ST):   -2.108626
Local:          +21.908350
--------------------------
Free energy:   -351.125652
Extrapolated:  -350.071339

Fermi level: -6.71981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76860    0.13769
  0   343     -6.76187    0.13414
  0   344     -6.75232    0.12902
  0   345     -6.72611    0.11461

  1   342     -6.72873    0.23213
  1   343     -6.70654    0.20750
  1   344     -6.68602    0.18503
  1   345     -6.67949    0.17802



Forces in eV/Ang:
  0 O     0.00000   -0.01796    0.89989
  1 Pd    0.00024    0.00351   -0.14934
  2 Pd    0.00009    0.03873    0.34233
  3 O    -1.44256    0.00030   -0.72988
  4 O     1.44250    0.00017   -0.72985
  5 O    -0.00093   -0.03255   -1.20497
  6 O    -0.00038    0.00091    1.08204
  7 Pd   -0.00253    0.01470    0.27681
  8 Pd   -0.00072    0.07158    0.63326
  9 O    -1.17356    0.00620    0.06886
 10 O     1.17433    0.00678    0.06926
 11 O    -0.01073   -0.02220   -0.46588
 12 O     0.00152   -0.23072   -0.23355
 13 Pd   -0.01437    0.26404   -0.08427
 14 Pd   -0.00123   -0.02023    0.02631
 15 O    -0.04762    0.02609   -0.00133
 16 O     0.04720    0.03264    0.00401
 17 O    -0.00257   -0.07375   -0.79817
 18 O    -0.00207   -0.00539   -0.04035
 19 Pd    0.00708   -0.09901    0.03715
 20 Pd   -0.03416   -0.03560    1.31925
 21 O     0.08414   -0.10097   -0.18784
 22 O    -0.08935   -0.13052   -0.23052
 23 O    -0.00468    0.04805    0.05033
 24 O     0.00027    0.00398    0.87649
 25 Pd    0.00080   -0.04317   -0.15515
 26 Pd    0.00033    0.00163    0.34218
 27 O    -1.44979    0.01394   -0.73019
 28 O     1.44995    0.01386   -0.72987
 29 O    -0.00225    0.00555   -1.15588
 30 O    -0.00042   -0.00090    1.13691
 31 Pd    0.00621   -0.02553    0.26855
 32 Pd   -0.00355   -0.02337    0.36585
 33 O    -1.18953   -0.02420    0.06229
 34 O     1.19024   -0.02280    0.05535
 35 O    -0.00554    0.01731   -0.50086
 36 O     0.02037    0.01451    0.32577
 37 Pd    0.00855   -0.06650   -0.13309
 38 Pd    0.00509   -0.01074    0.01589
 39 O     0.00759    0.03827    0.01666
 40 O    -0.03610   -0.00644    0.01575
 41 O    -0.00421   -0.03906   -0.20571
 42 O    -0.00243    0.00099    0.00291
 43 Pd   -0.01028   -0.00410   -0.17602
 44 Pd    0.01998    0.44740   -0.86040
 45 O    -0.02246    0.19898    0.44156
 46 O     0.04109    0.22962    0.43798
 47 O     0.00566   -0.08116    0.17070
 48 O    -0.00063    0.01472    0.89504
 49 Pd    0.00067    0.03705   -0.15180
 50 Pd   -0.00031   -0.04003    0.33836
 51 O    -1.45156   -0.01422   -0.73120
 52 O     1.45169   -0.01402   -0.73112
 53 O    -0.00037    0.03410   -1.18081
 54 O     0.00113   -0.00176    1.09309
 55 Pd   -0.00352    0.01560    0.25206
 56 Pd   -0.00035   -0.06401    0.45520
 57 O    -1.20432    0.01611    0.06917
 58 O     1.20561    0.01434    0.07029
 59 O    -0.00851   -0.00644   -0.44422
 60 O    -0.00106    0.20336   -0.11609
 61 Pd    0.01016   -0.10683   -0.13152
 62 Pd   -0.00228   -0.00589    0.00947
 63 O     0.01789   -0.01241    0.00537
 64 O    -0.01633   -0.00019    0.00853
 65 O     0.00076   -0.02840    0.02695
 66 O    -0.00208    0.05764   -0.03446
 67 Pd   -0.00148    0.06008   -0.08921
 68 Pd   -0.00704    0.11191    0.05997
 69 O    -0.02265   -0.33222    0.27914
 70 O     0.03146   -0.33053    0.27155
 71 O     0.00632    0.01396    0.00606
 72 N     0.11308   -0.00085   -0.03048
 73 N    -0.02319    0.02011   -0.02951
 74 O     0.04370    0.13133   -0.08979
 75 H    -0.02159   -0.10132   -0.04288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196780    1.419672   23.349557    ( 0.0000,  0.0000,  0.0000)
  73 N      3.188192    2.043633   24.336993    ( 0.0000,  0.0000,  0.0000)
  74 O      3.180728    3.419564   24.626802    ( 0.0000,  0.0000,  0.0000)
  75 H      3.185413    3.888825   23.753033    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:16:28  -3.74   +inf  -350.086270    2      1      
iter:   2  15:20:59  -3.50  -2.91  -351.039520    3      1      
iter:   3  15:25:30  -3.88  -2.06  -350.073881    3      1      
iter:   4  15:30:01  -4.55  -3.33  -350.072162    3      1      
iter:   5  15:34:31  -5.14  -4.01  -350.071577    2      1      
iter:   6  15:39:02  -5.49  -4.12  -350.071427    3      1      
iter:   7  15:43:34  -5.85  -4.18  -350.071474    2      1      
iter:   8  15:48:06  -6.02  -4.17  -350.071288    2      1      
iter:   9  15:52:39  -6.25  -4.10  -350.071307    2      1      
iter:  10  15:57:11  -6.83  -4.56  -350.071363    2      1      
iter:  11  16:01:45  -6.83  -4.68  -350.071322    2      1      
iter:  12  16:06:17  -7.16  -4.78  -350.071430    2      1      
iter:  13  16:10:50  -7.37  -4.57  -350.071372    2      1      
iter:  14  16:15:22  -7.69  -4.97  -350.071359    2      1      

Converged after 14 iterations.

Dipole moment: (-55.287718, -37.208743, 0.164833) |e|*Ang

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

Kinetic:        +43.730253
Potential:     -251.184290
External:        +0.000000
XC:            -163.471257
Entropy (-ST):   -2.108671
Local:          +21.908270
--------------------------
Free energy:   -351.125695
Extrapolated:  -350.071359

Fermi level: -6.72079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76960    0.13770
  0   343     -6.76279    0.13411
  0   344     -6.75320    0.12896
  0   345     -6.72707    0.11460

  1   342     -6.72970    0.23212
  1   343     -6.70748    0.20746
  1   344     -6.68705    0.18509
  1   345     -6.68054    0.17810



Forces in eV/Ang:
  0 O     0.00000   -0.01795    0.89984
  1 Pd    0.00024    0.00340   -0.14920
  2 Pd    0.00008    0.03868    0.34206
  3 O    -1.44224    0.00024   -0.72991
  4 O     1.44218    0.00012   -0.72987
  5 O    -0.00093   -0.03254   -1.20470
  6 O    -0.00038    0.00093    1.08427
  7 Pd   -0.00253    0.01462    0.27814
  8 Pd   -0.00071    0.07156    0.63431
  9 O    -1.17368    0.00615    0.06952
 10 O     1.17445    0.00673    0.06992
 11 O    -0.01074   -0.02214   -0.46508
 12 O     0.00146   -0.23073   -0.23246
 13 Pd   -0.01419    0.26309   -0.08319
 14 Pd   -0.00122   -0.02007    0.02722
 15 O    -0.04758    0.02603   -0.00093
 16 O     0.04715    0.03260    0.00446
 17 O    -0.00262   -0.07295   -0.79358
 18 O    -0.00205   -0.00515   -0.03990
 19 Pd    0.00756   -0.09883    0.03830
 20 Pd   -0.03655   -0.04137    1.31724
 21 O     0.08251   -0.09984   -0.18656
 22 O    -0.08783   -0.12957   -0.23015
 23 O    -0.00404    0.04735    0.04997
 24 O     0.00027    0.00397    0.87643
 25 Pd    0.00079   -0.04311   -0.15506
 26 Pd    0.00033    0.00169    0.34185
 27 O    -1.44946    0.01395   -0.73024
 28 O     1.44961    0.01387   -0.72991
 29 O    -0.00226    0.00548   -1.15590
 30 O    -0.00042   -0.00097    1.13903
 31 Pd    0.00622   -0.02549    0.26990
 32 Pd   -0.00354   -0.02336    0.36729
 33 O    -1.18961   -0.02418    0.06293
 34 O     1.19031   -0.02278    0.05599
 35 O    -0.00553    0.01726   -0.49997
 36 O     0.02033    0.01471    0.32606
 37 Pd    0.00874   -0.06622   -0.13141
 38 Pd    0.00509   -0.01079    0.01667
 39 O     0.00755    0.03825    0.01721
 40 O    -0.03610   -0.00645    0.01632
 41 O    -0.00400   -0.03943   -0.20188
 42 O    -0.00253    0.00080    0.00339
 43 Pd   -0.01138   -0.00387   -0.17691
 44 Pd    0.02133    0.44771   -0.86134
 45 O    -0.02250    0.19848    0.43969
 46 O     0.04068    0.22983    0.43923
 47 O     0.00754   -0.08108    0.17017
 48 O    -0.00063    0.01471    0.89507
 49 Pd    0.00067    0.03713   -0.15172
 50 Pd   -0.00030   -0.04007    0.33803
 51 O    -1.45129   -0.01417   -0.73122
 52 O     1.45143   -0.01398   -0.73115
 53 O    -0.00037    0.03413   -1.18074
 54 O     0.00113   -0.00171    1.09500
 55 Pd   -0.00353    0.01564    0.25347
 56 Pd   -0.00035   -0.06393    0.45624
 57 O    -1.20442    0.01616    0.06982
 58 O     1.20572    0.01438    0.07092
 59 O    -0.00854   -0.00645   -0.44330
 60 O    -0.00109    0.20337   -0.11567
 61 Pd    0.01010   -0.10679   -0.13031
 62 Pd   -0.00223   -0.00595    0.01004
 63 O     0.01765   -0.01238    0.00568
 64 O    -0.01611   -0.00017    0.00884
 65 O     0.00068   -0.02814    0.02854
 66 O    -0.00209    0.05761   -0.03403
 67 Pd   -0.00138    0.05992   -0.08845
 68 Pd   -0.00681    0.11250    0.06187
 69 O    -0.02306   -0.33230    0.27882
 70 O     0.03158   -0.33097    0.27175
 71 O     0.00634    0.01444    0.00650
 72 N     0.11970   -0.07698   -0.08158
 73 N    -0.02491    0.06299    0.04116
 74 O     0.01649    0.14295   -0.08229
 75 H    -0.02270   -0.11437   -0.03123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196587    1.417086   23.352013    ( 0.0000,  0.0000,  0.0000)
  73 N      3.191675    2.040871   24.339965    ( 0.0000,  0.0000,  0.0000)
  74 O      3.184569    3.417626   24.627552    ( 0.0000,  0.0000,  0.0000)
  75 H      3.175218    3.886405   23.753027    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:41:43  -3.73   +inf  -350.078874    3      1      
iter:   2  16:46:15  -3.93  -3.16  -350.364883    3      1      
iter:   3  16:50:46  -4.22  -2.30  -350.074338    3      1      
iter:   4  16:55:19  -4.92  -3.43  -350.071311    3      1      
iter:   5  16:59:52  -5.57  -3.58  -350.071468    3      1      
iter:   6  17:04:25  -5.96  -3.98  -350.071400    2      1      
iter:   7  17:08:57  -6.17  -4.23  -350.071427    2      1      
iter:   8  17:13:29  -5.83  -4.15  -350.071474    2      1      
iter:   9  17:18:03  -5.99  -4.47  -350.071574    2      1      
iter:  10  17:22:34  -6.76  -4.18  -350.071329    2      1      
iter:  11  17:27:05  -6.89  -4.53  -350.071476    2      1      
iter:  12  17:31:38  -7.13  -4.56  -350.071408    2      1      
iter:  13  17:36:10  -7.26  -4.60  -350.071385    2      1      
iter:  14  17:40:42  -7.70  -4.95  -350.071366    2      1      

Converged after 14 iterations.

Dipole moment: (-55.290230, -37.209724, 0.162583) |e|*Ang

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

Kinetic:        +43.620781
Potential:     -251.098913
External:        +0.000000
XC:            -163.446204
Entropy (-ST):   -2.108724
Local:          +21.907331
--------------------------
Free energy:   -351.125728
Extrapolated:  -350.071366

Fermi level: -6.72271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.77152    0.13770
  0   343     -6.76478    0.13414
  0   344     -6.75504    0.12892
  0   345     -6.72901    0.11461

  1   342     -6.73160    0.23209
  1   343     -6.70943    0.20749
  1   344     -6.68896    0.18507
  1   345     -6.68246    0.17809



Forces in eV/Ang:
  0 O     0.00001   -0.01799    0.89976
  1 Pd    0.00023    0.00347   -0.14963
  2 Pd    0.00008    0.03865    0.34199
  3 O    -1.44250    0.00029   -0.72999
  4 O     1.44244    0.00016   -0.72996
  5 O    -0.00093   -0.03258   -1.20519
  6 O    -0.00037    0.00083    1.08314
  7 Pd   -0.00252    0.01464    0.27724
  8 Pd   -0.00069    0.07155    0.63344
  9 O    -1.17365    0.00616    0.06885
 10 O     1.17440    0.00675    0.06925
 11 O    -0.01074   -0.02230   -0.46623
 12 O     0.00146   -0.23054   -0.23325
 13 Pd   -0.01403    0.26263   -0.08468
 14 Pd   -0.00120   -0.02021    0.02632
 15 O    -0.04779    0.02587   -0.00150
 16 O     0.04735    0.03247    0.00392
 17 O    -0.00292   -0.07249   -0.79552
 18 O    -0.00202   -0.00543   -0.04062
 19 Pd    0.00801   -0.09881    0.03788
 20 Pd   -0.03868   -0.04322    1.32075
 21 O     0.08226   -0.09947   -0.18612
 22 O    -0.08771   -0.12944   -0.23056
 23 O    -0.00349    0.04727    0.05009
 24 O     0.00027    0.00395    0.87637
 25 Pd    0.00077   -0.04315   -0.15542
 26 Pd    0.00033    0.00166    0.34186
 27 O    -1.44972    0.01389   -0.73035
 28 O     1.44987    0.01381   -0.73002
 29 O    -0.00228    0.00556   -1.15617
 30 O    -0.00042   -0.00087    1.13810
 31 Pd    0.00623   -0.02556    0.26893
 32 Pd   -0.00353   -0.02334    0.36633
 33 O    -1.18966   -0.02417    0.06227
 34 O     1.19035   -0.02278    0.05533
 35 O    -0.00553    0.01735   -0.50121
 36 O     0.02033    0.01516    0.32498
 37 Pd    0.00884   -0.06671   -0.13297
 38 Pd    0.00511   -0.01072    0.01597
 39 O     0.00763    0.03830    0.01650
 40 O    -0.03617   -0.00640    0.01569
 41 O    -0.00443   -0.03897   -0.20373
 42 O    -0.00255    0.00099    0.00273
 43 Pd   -0.01288   -0.00386   -0.17667
 44 Pd    0.02365    0.44722   -0.86143
 45 O    -0.02345    0.19735    0.43962
 46 O     0.04101    0.22936    0.44099
 47 O     0.00878   -0.08086    0.17026
 48 O    -0.00062    0.01474    0.89495
 49 Pd    0.00067    0.03712   -0.15209
 50 Pd   -0.00030   -0.03998    0.33803
 51 O    -1.45150   -0.01416   -0.73135
 52 O     1.45164   -0.01397   -0.73127
 53 O    -0.00039    0.03405   -1.18103
 54 O     0.00113   -0.00170    1.09423
 55 Pd   -0.00353    0.01566    0.25257
 56 Pd   -0.00034   -0.06382    0.45540
 57 O    -1.20439    0.01616    0.06917
 58 O     1.20568    0.01439    0.07026
 59 O    -0.00854   -0.00638   -0.44441
 60 O    -0.00103    0.20319   -0.11635
 61 Pd    0.00999   -0.10644   -0.13181
 62 Pd   -0.00221   -0.00582    0.00932
 63 O     0.01801   -0.01232    0.00511
 64 O    -0.01644   -0.00015    0.00831
 65 O     0.00082   -0.02856    0.02720
 66 O    -0.00216    0.05770   -0.03468
 67 Pd   -0.00150    0.05995   -0.08873
 68 Pd   -0.00660    0.11250    0.06099
 69 O    -0.02324   -0.33173    0.27905
 70 O     0.03154   -0.33064    0.27214
 71 O     0.00638    0.01436    0.00631
 72 N     0.11771   -0.04435   -0.05752
 73 N    -0.02932    0.06019    0.00007
 74 O     0.01507    0.15732   -0.09151
 75 H    -0.02189   -0.13211   -0.01218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196469    1.414573   23.354551    ( 0.0000,  0.0000,  0.0000)
  73 N      3.195125    2.038094   24.342947    ( 0.0000,  0.0000,  0.0000)
  74 O      3.188412    3.415739   24.628266    ( 0.0000,  0.0000,  0.0000)
  75 H      3.164892    3.883946   23.753180    ( 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  18:04:53  -3.73   +inf  -350.074108    3      1      
iter:   2  18:09:25  -4.29  -3.44  -350.137279    3      1      
iter:   3  18:13:57  -4.60  -2.61  -350.075236    3      1      
iter:   4  18:18:27  -5.09  -3.33  -350.071221    3      1      
iter:   5  18:22:58  -5.69  -3.66  -350.071510    3      1      
iter:   6  18:27:27  -6.09  -4.04  -350.071439    2      1      
iter:   7  18:31:57  -6.21  -4.29  -350.071389    2      1      
iter:   8  18:36:28  -5.79  -4.10  -350.071417    2      1      
iter:   9  18:40:59  -6.17  -4.60  -350.071439    2      1      
iter:  10  18:45:31  -6.77  -4.41  -350.071261    2      1      
iter:  11  18:50:03  -7.02  -4.39  -350.071421    2      1      
iter:  12  18:54:35  -7.22  -4.72  -350.071398    2      1      
iter:  13  18:59:06  -7.38  -4.58  -350.071380    2      1      
iter:  14  19:03:37  -7.63  -4.99  -350.071378    2      1      

Converged after 14 iterations.

Dipole moment: (-55.292640, -37.210690, 0.160502) |e|*Ang

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

Kinetic:        +43.551591
Potential:     -251.050234
External:        +0.000000
XC:            -163.424782
Entropy (-ST):   -2.108689
Local:          +21.906391
--------------------------
Free energy:   -351.125723
Extrapolated:  -350.071378

Fermi level: -6.72454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.77335    0.13770
  0   343     -6.76663    0.13415
  0   344     -6.75687    0.12892
  0   345     -6.73088    0.11463

  1   342     -6.73345    0.23211
  1   343     -6.71127    0.20750
  1   344     -6.69074    0.18502
  1   345     -6.68424    0.17804



Forces in eV/Ang:
  0 O     0.00001   -0.01797    0.90006
  1 Pd    0.00022    0.00355   -0.14957
  2 Pd    0.00008    0.03871    0.34218
  3 O    -1.44244    0.00034   -0.72995
  4 O     1.44238    0.00022   -0.72991
  5 O    -0.00092   -0.03259   -1.20500
  6 O    -0.00036    0.00091    1.08256
  7 Pd   -0.00251    0.01471    0.27706
  8 Pd   -0.00067    0.07163    0.63304
  9 O    -1.17367    0.00623    0.06880
 10 O     1.17442    0.00681    0.06920
 11 O    -0.01074   -0.02218   -0.46606
 12 O     0.00143   -0.23081   -0.23321
 13 Pd   -0.01388    0.26177   -0.08446
 14 Pd   -0.00118   -0.02001    0.02632
 15 O    -0.04762    0.02592   -0.00150
 16 O     0.04718    0.03253    0.00400
 17 O    -0.00329   -0.07216   -0.79512
 18 O    -0.00200   -0.00515   -0.04062
 19 Pd    0.00846   -0.09844    0.03831
 20 Pd   -0.04066   -0.04645    1.32560
 21 O     0.08121   -0.09809   -0.18571
 22 O    -0.08682   -0.12836   -0.23099
 23 O    -0.00297    0.04741    0.04970
 24 O     0.00027    0.00391    0.87660
 25 Pd    0.00076   -0.04321   -0.15542
 26 Pd    0.00033    0.00157    0.34198
 27 O    -1.44968    0.01384   -0.73029
 28 O     1.44983    0.01376   -0.72995
 29 O    -0.00230    0.00553   -1.15623
 30 O    -0.00042   -0.00100    1.13756
 31 Pd    0.00624   -0.02563    0.26879
 32 Pd   -0.00352   -0.02349    0.36642
 33 O    -1.18965   -0.02429    0.06224
 34 O     1.19032   -0.02290    0.05529
 35 O    -0.00553    0.01725   -0.50096
 36 O     0.02033    0.01488    0.32490
 37 Pd    0.00896   -0.06644   -0.13262
 38 Pd    0.00512   -0.01075    0.01596
 39 O     0.00751    0.03815    0.01659
 40 O    -0.03604   -0.00654    0.01577
 41 O    -0.00439   -0.03932   -0.20250
 42 O    -0.00260    0.00090    0.00278
 43 Pd   -0.01431   -0.00405   -0.17631
 44 Pd    0.02561    0.44696   -0.86203
 45 O    -0.02408    0.19596    0.43926
 46 O     0.04108    0.22863    0.44269
 47 O     0.01025   -0.08085    0.16991
 48 O    -0.00062    0.01476    0.89521
 49 Pd    0.00068    0.03713   -0.15214
 50 Pd   -0.00030   -0.03995    0.33816
 51 O    -1.45144   -0.01416   -0.73132
 52 O     1.45159   -0.01397   -0.73124
 53 O    -0.00041    0.03405   -1.18098
 54 O     0.00112   -0.00166    1.09369
 55 Pd   -0.00352    0.01564    0.25245
 56 Pd   -0.00034   -0.06361    0.45515
 57 O    -1.20434    0.01621    0.06915
 58 O     1.20563    0.01444    0.07024
 59 O    -0.00855   -0.00638   -0.44427
 60 O    -0.00100    0.20405   -0.11622
 61 Pd    0.00992   -0.10652   -0.13136
 62 Pd   -0.00219   -0.00593    0.00928
 63 O     0.01768   -0.01229    0.00511
 64 O    -0.01613   -0.00012    0.00835
 65 O     0.00073   -0.02789    0.02739
 66 O    -0.00226    0.05754   -0.03462
 67 Pd   -0.00156    0.05989   -0.08852
 68 Pd   -0.00638    0.11274    0.06094
 69 O    -0.02332   -0.33173    0.27855
 70 O     0.03137   -0.33086    0.27193
 71 O     0.00640    0.01421    0.00613
 72 N     0.11930   -0.02679   -0.04602
 73 N    -0.03278    0.04667   -0.04226
 74 O     0.02791    0.17188   -0.09987
 75 H    -0.01468   -0.14771    0.00335

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196462    1.412365   23.357291    ( 0.0000,  0.0000,  0.0000)
  73 N      3.198504    2.035078   24.345569    ( 0.0000,  0.0000,  0.0000)
  74 O      3.192462    3.413896   24.628922    ( 0.0000,  0.0000,  0.0000)
  75 H      3.154499    3.881484   23.753446    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:29:25  -3.74   +inf  -350.073340    3      1      
iter:   2  19:33:55  -4.11  -3.26  -350.253687    3      1      
iter:   3  19:38:26  -4.47  -2.42  -350.072057    3      1      
iter:   4  19:42:57  -5.11  -3.88  -350.071297    3      1      
iter:   5  19:47:30  -5.59  -3.96  -350.071409    3      1      
iter:   6  19:52:03  -6.02  -4.05  -350.071489    2      1      
iter:   7  19:56:35  -5.82  -4.30  -350.071343    2      1      
iter:   8  20:01:06  -5.77  -4.36  -350.071319    2      1      
iter:   9  20:05:39  -6.36  -4.66  -350.071400    2      1      
iter:  10  20:10:11  -7.02  -4.48  -350.071363    2      1      
iter:  11  20:14:45  -7.21  -4.76  -350.071237    2      1      
iter:  12  20:19:17  -7.32  -4.55  -350.071341    2      1      
iter:  13  20:23:51  -7.47  -4.64  -350.071307    2      1      

Converged after 13 iterations.

Dipole moment: (-55.295083, -37.212426, 0.158922) |e|*Ang

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

Kinetic:        +43.542920
Potential:     -251.048938
External:        +0.000000
XC:            -163.417645
Entropy (-ST):   -2.108755
Local:          +21.906734
--------------------------
Free energy:   -351.125685
Extrapolated:  -350.071307

Fermi level: -6.72578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.77461    0.13771
  0   343     -6.76781    0.13412
  0   344     -6.75799    0.12885
  0   345     -6.73211    0.11462

  1   342     -6.73469    0.23212
  1   343     -6.71255    0.20753
  1   344     -6.69203    0.18507
  1   345     -6.68550    0.17805



Forces in eV/Ang:
  0 O     0.00002   -0.01781    0.89980
  1 Pd    0.00021    0.00386   -0.14946
  2 Pd    0.00007    0.03904    0.34205
  3 O    -1.44240    0.00057   -0.72987
  4 O     1.44234    0.00045   -0.72983
  5 O    -0.00091   -0.03252   -1.20464
  6 O    -0.00034    0.00123    1.08333
  7 Pd   -0.00250    0.01498    0.27779
  8 Pd   -0.00066    0.07220    0.63347
  9 O    -1.17347    0.00650    0.06946
 10 O     1.17421    0.00708    0.06986
 11 O    -0.01075   -0.02182   -0.46528
 12 O     0.00139   -0.23009   -0.23131
 13 Pd   -0.01372    0.26109   -0.08396
 14 Pd   -0.00116   -0.01976    0.02710
 15 O    -0.04764    0.02599   -0.00084
 16 O     0.04719    0.03262    0.00466
 17 O    -0.00356   -0.07103   -0.79330
 18 O    -0.00196   -0.00538   -0.04013
 19 Pd    0.00886   -0.09784    0.03872
 20 Pd   -0.04237   -0.04911    1.32802
 21 O     0.08054   -0.09673   -0.18472
 22 O    -0.08612   -0.12700   -0.23056
 23 O    -0.00240    0.04736    0.04908
 24 O     0.00027    0.00376    0.87642
 25 Pd    0.00075   -0.04303   -0.15505
 26 Pd    0.00033    0.00131    0.34192
 27 O    -1.44972    0.01394   -0.73004
 28 O     1.44988    0.01386   -0.72970
 29 O    -0.00231    0.00548   -1.15585
 30 O    -0.00041   -0.00123    1.13819
 31 Pd    0.00626   -0.02550    0.26932
 32 Pd   -0.00351   -0.02387    0.36666
 33 O    -1.18961   -0.02410    0.06283
 34 O     1.19028   -0.02272    0.05589
 35 O    -0.00553    0.01698   -0.50033
 36 O     0.02034    0.01521    0.32591
 37 Pd    0.00908   -0.06643   -0.13184
 38 Pd    0.00512   -0.01105    0.01683
 39 O     0.00780    0.03832    0.01736
 40 O    -0.03635   -0.00637    0.01649
 41 O    -0.00448   -0.03936   -0.19968
 42 O    -0.00266    0.00095    0.00327
 43 Pd   -0.01595   -0.00401   -0.17584
 44 Pd    0.02794    0.44585   -0.86053
 45 O    -0.02518    0.19486    0.44012
 46 O     0.04183    0.22801    0.44545
 47 O     0.01147   -0.08103    0.16943
 48 O    -0.00062    0.01474    0.89482
 49 Pd    0.00068    0.03665   -0.15194
 50 Pd   -0.00029   -0.04002    0.33787
 51 O    -1.45141   -0.01450   -0.73121
 52 O     1.45156   -0.01431   -0.73113
 53 O    -0.00043    0.03401   -1.18065
 54 O     0.00112   -0.00173    1.09505
 55 Pd   -0.00353    0.01521    0.25314
 56 Pd   -0.00033   -0.06370    0.45567
 57 O    -1.20416    0.01575    0.06975
 58 O     1.20545    0.01398    0.07083
 59 O    -0.00857   -0.00645   -0.44345
 60 O    -0.00098    0.20346   -0.11482
 61 Pd    0.00983   -0.10642   -0.13055
 62 Pd   -0.00214   -0.00583    0.01016
 63 O     0.01818   -0.01260    0.00565
 64 O    -0.01661   -0.00045    0.00889
 65 O     0.00076   -0.02843    0.02840
 66 O    -0.00228    0.05772   -0.03438
 67 Pd   -0.00169    0.05943   -0.08807
 68 Pd   -0.00616    0.11242    0.06199
 69 O    -0.02386   -0.33166    0.27808
 70 O     0.03168   -0.33097    0.27167
 71 O     0.00640    0.01448    0.00574
 72 N     0.12360   -0.06129   -0.08492
 73 N    -0.02450    0.05609   -0.01228
 74 O     0.03008    0.18343   -0.11334
 75 H    -0.01366   -0.16387    0.01909

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196522    1.409882   23.359742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.201940    2.032107   24.348509    ( 0.0000,  0.0000,  0.0000)
  74 O      3.196539    3.412084   24.629499    ( 0.0000,  0.0000,  0.0000)
  75 H      3.144086    3.879031   23.753789    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:58:19  -3.71   +inf  -350.082630    3      1      
iter:   2  21:02:52  -3.77  -3.05  -350.544942    3      1      
iter:   3  21:07:24  -4.06  -2.19  -350.076554    3      1      
iter:   4  21:11:57  -4.75  -3.32  -350.071389    3      1      
iter:   5  21:16:27  -5.51  -3.64  -350.071400    3      1      
iter:   6  21:20:59  -5.93  -4.10  -350.071363    2      1      
iter:   7  21:25:32  -6.14  -4.16  -350.071334    2      1      
iter:   8  21:30:03  -5.78  -4.21  -350.071326    2      1      
iter:   9  21:34:35  -6.11  -4.43  -350.071252    2      1      
iter:  10  21:39:07  -6.67  -4.75  -350.071236    2      1      
iter:  11  21:43:38  -6.83  -4.40  -350.071371    2      1      
iter:  12  21:48:12  -7.15  -4.38  -350.071316    2      1      
iter:  13  21:52:43  -7.33  -4.77  -350.071303    2      1      
iter:  14  21:57:15  -7.61  -5.03  -350.071281    2      1      

Converged after 14 iterations.

Dipole moment: (-55.297501, -37.213296, 0.156055) |e|*Ang

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

Kinetic:        +43.474369
Potential:     -251.002346
External:        +0.000000
XC:            -163.394599
Entropy (-ST):   -2.108780
Local:          +21.905685
--------------------------
Free energy:   -351.125671
Extrapolated:  -350.071281

Fermi level: -6.72809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.77695    0.13773
  0   343     -6.77011    0.13412
  0   344     -6.76022    0.12881
  0   345     -6.73442    0.11463

  1   342     -6.73697    0.23208
  1   343     -6.71480    0.20748
  1   344     -6.69433    0.18507
  1   345     -6.68786    0.17812



Forces in eV/Ang:
  0 O     0.00002   -0.01777    0.90024
  1 Pd    0.00020    0.00402   -0.14980
  2 Pd    0.00007    0.03914    0.34205
  3 O    -1.44218    0.00065   -0.73004
  4 O     1.44212    0.00053   -0.73000
  5 O    -0.00091   -0.03256   -1.20520
  6 O    -0.00034    0.00135    1.08387
  7 Pd   -0.00250    0.01506    0.27786
  8 Pd   -0.00064    0.07234    0.63371
  9 O    -1.17378    0.00649    0.06909
 10 O     1.17451    0.00707    0.06950
 11 O    -0.01075   -0.02170   -0.46607
 12 O     0.00135   -0.23031   -0.23296
 13 Pd   -0.01356    0.26039   -0.08461
 14 Pd   -0.00115   -0.01943    0.02638
 15 O    -0.04770    0.02598   -0.00146
 16 O     0.04724    0.03261    0.00408
 17 O    -0.00368   -0.07083   -0.79130
 18 O    -0.00198   -0.00499   -0.04089
 19 Pd    0.00921   -0.09799    0.03888
 20 Pd   -0.04376   -0.05333    1.32591
 21 O     0.07933   -0.09621   -0.18456
 22 O    -0.08493   -0.12674   -0.23147
 23 O    -0.00196    0.04712    0.04904
 24 O     0.00027    0.00371    0.87684
 25 Pd    0.00073   -0.04306   -0.15534
 26 Pd    0.00033    0.00119    0.34194
 27 O    -1.44955    0.01389   -0.73013
 28 O     1.44971    0.01381   -0.72979
 29 O    -0.00232    0.00550   -1.15656
 30 O    -0.00041   -0.00137    1.13875
 31 Pd    0.00627   -0.02558    0.26949
 32 Pd   -0.00350   -0.02402    0.36729
 33 O    -1.18986   -0.02416    0.06251
 34 O     1.19052   -0.02278    0.05557
 35 O    -0.00553    0.01686   -0.50101
 36 O     0.02032    0.01518    0.32404
 37 Pd    0.00920   -0.06636   -0.13242
 38 Pd    0.00512   -0.01115    0.01611
 39 O     0.00732    0.03815    0.01665
 40 O    -0.03587   -0.00652    0.01585
 41 O    -0.00447   -0.03937   -0.19884
 42 O    -0.00274    0.00082    0.00258
 43 Pd   -0.01717   -0.00385   -0.17725
 44 Pd    0.02930    0.44633   -0.86449
 45 O    -0.02504    0.19436    0.43727
 46 O     0.04125    0.22829    0.44564
 47 O     0.01325   -0.08078    0.16891
 48 O    -0.00062    0.01473    0.89527
 49 Pd    0.00068    0.03657   -0.15232
 50 Pd   -0.00029   -0.04000    0.33778
 51 O    -1.45119   -0.01453   -0.73138
 52 O     1.45134   -0.01434   -0.73131
 53 O    -0.00044    0.03400   -1.18107
 54 O     0.00111   -0.00171    1.09590
 55 Pd   -0.00352    0.01518    0.25325
 56 Pd   -0.00033   -0.06357    0.45576
 57 O    -1.20446    0.01583    0.06943
 58 O     1.20575    0.01407    0.07050
 59 O    -0.00858   -0.00644   -0.44423
 60 O    -0.00098    0.20398   -0.11641
 61 Pd    0.00978   -0.10645   -0.13120
 62 Pd   -0.00212   -0.00598    0.00962
 63 O     0.01775   -0.01247    0.00503
 64 O    -0.01620   -0.00034    0.00828
 65 O     0.00076   -0.02800    0.02775
 66 O    -0.00233    0.05747   -0.03496
 67 Pd   -0.00163    0.05953   -0.08834
 68 Pd   -0.00595    0.11322    0.06164
 69 O    -0.02389   -0.33168    0.27795
 70 O     0.03147   -0.33132    0.27190
 71 O     0.00640    0.01436    0.00592
 72 N     0.12565   -0.06916   -0.06161
 73 N    -0.00887    0.03285   -0.02699
 74 O     0.01279    0.20578   -0.12696
 75 H    -0.00809   -0.18162    0.03998

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196556    1.407464   23.361998    ( 0.0000,  0.0000,  0.0000)
  73 N      3.205273    2.029303   24.351471    ( 0.0000,  0.0000,  0.0000)
  74 O      3.200763    3.410183   24.630127    ( 0.0000,  0.0000,  0.0000)
  75 H      3.133651    3.876562   23.754041    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:21:23  -3.70   +inf  -350.097824    3      1      
iter:   2  22:25:57  -3.40  -2.85  -351.332593    3      1      
iter:   3  22:30:30  -3.73  -1.99  -350.072490    3      1      
iter:   4  22:35:02  -4.62  -3.73  -350.071474    3      1      
iter:   5  22:39:34  -5.20  -4.15  -350.071071    2      1      
iter:   6  22:44:07  -5.62  -4.11  -350.071359    3      1      
iter:   7  22:48:39  -6.12  -4.07  -350.070976    3      1      
iter:   8  22:53:11  -5.74  -4.10  -350.071233    2      1      
iter:   9  22:57:44  -6.34  -3.98  -350.071062    3      1      
iter:  10  23:02:16  -6.28  -4.06  -350.071017    2      1      
iter:  11  23:06:39  -6.77  -4.57  -350.071010    2      1      
iter:  12  23:11:15  -7.16  -4.77  -350.071081    2      1      
iter:  13  23:15:46  -7.43  -4.51  -350.070972    2      1      

Converged after 13 iterations.

Dipole moment: (-55.300123, -37.214423, 0.153812) |e|*Ang

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

Kinetic:        +43.334256
Potential:     -250.895573
External:        +0.000000
XC:            -163.360032
Entropy (-ST):   -2.108856
Local:          +21.904806
--------------------------
Free energy:   -351.125400
Extrapolated:  -350.070972

Fermi level: -6.72983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.77869    0.13773
  0   343     -6.77197    0.13418
  0   344     -6.76202    0.12884
  0   345     -6.73615    0.11462

  1   342     -6.73856    0.23191
  1   343     -6.71641    0.20733
  1   344     -6.69609    0.18508
  1   345     -6.68971    0.17823



Forces in eV/Ang:
  0 O     0.00003   -0.01802    0.89957
  1 Pd    0.00019    0.00343   -0.14920
  2 Pd    0.00006    0.03861    0.34248
  3 O    -1.44228    0.00017   -0.73006
  4 O     1.44223    0.00005   -0.73002
  5 O    -0.00091   -0.03264   -1.20493
  6 O    -0.00034    0.00074    1.08468
  7 Pd   -0.00249    0.01453    0.27733
  8 Pd   -0.00063    0.07171    0.63368
  9 O    -1.17391    0.00601    0.06874
 10 O     1.17463    0.00660    0.06916
 11 O    -0.01074   -0.02242   -0.46677
 12 O     0.00139   -0.23044   -0.23380
 13 Pd   -0.01345    0.25893   -0.08696
 14 Pd   -0.00111   -0.02001    0.02518
 15 O    -0.04775    0.02565   -0.00205
 16 O     0.04728    0.03230    0.00349
 17 O    -0.00412   -0.07072   -0.79445
 18 O    -0.00194   -0.00527   -0.04121
 19 Pd    0.00974   -0.09769    0.03737
 20 Pd   -0.04546   -0.05325    1.33401
 21 O     0.08002   -0.09529   -0.18381
 22 O    -0.08574   -0.12579   -0.23103
 23 O    -0.00133    0.04791    0.04908
 24 O     0.00027    0.00393    0.87613
 25 Pd    0.00072   -0.04309   -0.15495
 26 Pd    0.00034    0.00166    0.34236
 27 O    -1.44954    0.01387   -0.73041
 28 O     1.44969    0.01378   -0.73007
 29 O    -0.00233    0.00560   -1.15618
 30 O    -0.00041   -0.00082    1.13965
 31 Pd    0.00628   -0.02562    0.26936
 32 Pd   -0.00349   -0.02344    0.36730
 33 O    -1.19001   -0.02419    0.06221
 34 O     1.19064   -0.02282    0.05526
 35 O    -0.00553    0.01750   -0.50182
 36 O     0.02034    0.01492    0.32354
 37 Pd    0.00924   -0.06627   -0.13463
 38 Pd    0.00516   -0.01067    0.01503
 39 O     0.00773    0.03816    0.01570
 40 O    -0.03625   -0.00649    0.01504
 41 O    -0.00510   -0.03914   -0.20250
 42 O    -0.00269    0.00076    0.00225
 43 Pd   -0.01902   -0.00420   -0.17605
 44 Pd    0.03224    0.44477   -0.86030
 45 O    -0.02583    0.19224    0.43914
 46 O     0.04147    0.22653    0.44887
 47 O     0.01414   -0.08126    0.16953
 48 O    -0.00062    0.01473    0.89482
 49 Pd    0.00068    0.03720   -0.15171
 50 Pd   -0.00028   -0.03995    0.33852
 51 O    -1.45128   -0.01401   -0.73143
 52 O     1.45143   -0.01382   -0.73136
 53 O    -0.00046    0.03392   -1.18096
 54 O     0.00110   -0.00165    1.09543
 55 Pd   -0.00353    0.01574    0.25272
 56 Pd   -0.00032   -0.06340    0.45535
 57 O    -1.20457    0.01635    0.06913
 58 O     1.20586    0.01458    0.07019
 59 O    -0.00856   -0.00637   -0.44499
 60 O    -0.00093    0.20483   -0.11658
 61 Pd    0.00965   -0.10561   -0.13321
 62 Pd   -0.00210   -0.00583    0.00823
 63 O     0.01795   -0.01220    0.00450
 64 O    -0.01638   -0.00008    0.00778
 65 O     0.00092   -0.02775    0.02553
 66 O    -0.00251    0.05778   -0.03526
 67 Pd   -0.00187    0.05955   -0.08930
 68 Pd   -0.00577    0.11246    0.06043
 69 O    -0.02360   -0.33083    0.27866
 70 O     0.03100   -0.33058    0.27262
 71 O     0.00647    0.01419    0.00544
 72 N     0.11837   -0.01042   -0.07067
 73 N    -0.02614    0.07009   -0.10352
 74 O     0.01966    0.24012   -0.17252
 75 H    -0.00456   -0.20657    0.07186

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196541    1.405731   23.363752    ( 0.0000,  0.0000,  0.0000)
  73 N      3.208201    2.027305   24.353860    ( 0.0000,  0.0000,  0.0000)
  74 O      3.205447    3.408158   24.630645    ( 0.0000,  0.0000,  0.0000)
  75 H      3.122790    3.874216   23.754456    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:42:47  -3.72   +inf  -350.077722    3      1      
iter:   2  23:47:18  -4.21  -3.20  -350.099998    3      1      
iter:   3  23:51:51  -4.36  -2.79  -350.098476    3      1      
iter:   4  23:56:24  -4.86  -2.83  -350.070966    3      1      
iter:   5  00:00:56  -5.46  -3.95  -350.070460    2      1      
iter:   6  00:05:27  -6.05  -3.89  -350.070475    2      1      
iter:   7  00:09:58  -6.20  -4.15  -350.070536    2      1      
iter:   8  00:14:28  -5.99  -4.31  -350.070262    3      1      
iter:   9  00:18:57  -5.96  -4.15  -350.070450    3      1      
iter:  10  00:23:27  -6.26  -4.03  -350.070630    2      1      
iter:  11  00:27:58  -6.98  -4.13  -350.070429    2      1      
iter:  12  00:32:28  -7.29  -4.60  -350.070490    2      1      
iter:  13  00:36:59  -7.47  -4.48  -350.070438    2      1      

Converged after 13 iterations.

Dipole moment: (-55.302753, -37.214752, 0.153488) |e|*Ang

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

Kinetic:        +43.232401
Potential:     -250.816208
External:        +0.000000
XC:            -163.336507
Entropy (-ST):   -2.108695
Local:          +21.904223
--------------------------
Free energy:   -351.124786
Extrapolated:  -350.070438

Fermi level: -6.73059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.77945    0.13773
  0   343     -6.77270    0.13417
  0   344     -6.76285    0.12888
  0   345     -6.73705    0.11470

  1   342     -6.73948    0.23210
  1   343     -6.71737    0.20756
  1   344     -6.69670    0.18493
  1   345     -6.69024    0.17799



Forces in eV/Ang:
  0 O     0.00003   -0.01773    0.90011
  1 Pd    0.00018    0.00402   -0.14991
  2 Pd    0.00006    0.03917    0.34207
  3 O    -1.44239    0.00068   -0.73016
  4 O     1.44233    0.00057   -0.73012
  5 O    -0.00091   -0.03245   -1.20497
  6 O    -0.00032    0.00136    1.08071
  7 Pd   -0.00248    0.01511    0.27664
  8 Pd   -0.00061    0.07245    0.63214
  9 O    -1.17355    0.00661    0.06876
 10 O     1.17427    0.00720    0.06917
 11 O    -0.01075   -0.02168   -0.46589
 12 O     0.00134   -0.23019   -0.23210
 13 Pd   -0.01332    0.25890   -0.08513
 14 Pd   -0.00109   -0.01948    0.02582
 15 O    -0.04750    0.02602   -0.00107
 16 O     0.04702    0.03266    0.00455
 17 O    -0.00426   -0.07037   -0.79272
 18 O    -0.00186   -0.00527   -0.04018
 19 Pd    0.01018   -0.09715    0.03950
 20 Pd   -0.04636   -0.05361    1.33690
 21 O     0.07944   -0.09400   -0.18373
 22 O    -0.08531   -0.12463   -0.23160
 23 O    -0.00084    0.04847    0.04926
 24 O     0.00027    0.00367    0.87671
 25 Pd    0.00071   -0.04299   -0.15545
 26 Pd    0.00034    0.00118    0.34198
 27 O    -1.44977    0.01390   -0.73032
 28 O     1.44992    0.01382   -0.72998
 29 O    -0.00236    0.00542   -1.15640
 30 O    -0.00040   -0.00134    1.13549
 31 Pd    0.00629   -0.02559    0.26821
 32 Pd   -0.00348   -0.02411    0.36596
 33 O    -1.18969   -0.02416    0.06218
 34 O     1.19032   -0.02279    0.05524
 35 O    -0.00554    0.01688   -0.50095
 36 O     0.02034    0.01486    0.32494
 37 Pd    0.00930   -0.06615   -0.13267
 38 Pd    0.00516   -0.01102    0.01572
 39 O     0.00776    0.03814    0.01686
 40 O    -0.03629   -0.00650    0.01605
 41 O    -0.00496   -0.03942   -0.19917
 42 O    -0.00273    0.00104    0.00330
 43 Pd   -0.02085   -0.00432   -0.17336
 44 Pd    0.03466    0.44326   -0.85650
 45 O    -0.02743    0.19117    0.44068
 46 O     0.04267    0.22598    0.45214
 47 O     0.01552   -0.08148    0.17021
 48 O    -0.00062    0.01470    0.89509
 49 Pd    0.00069    0.03655   -0.15243
 50 Pd   -0.00028   -0.04002    0.33784
 51 O    -1.45141   -0.01457   -0.73150
 52 O     1.45157   -0.01438   -0.73144
 53 O    -0.00047    0.03392   -1.18093
 54 O     0.00110   -0.00174    1.09262
 55 Pd   -0.00353    0.01511    0.25203
 56 Pd   -0.00032   -0.06341    0.45435
 57 O    -1.20419    0.01571    0.06913
 58 O     1.20547    0.01394    0.07019
 59 O    -0.00857   -0.00648   -0.44425
 60 O    -0.00090    0.20493   -0.11495
 61 Pd    0.00956   -0.10603   -0.13139
 62 Pd   -0.00210   -0.00598    0.00927
 63 O     0.01802   -0.01261    0.00540
 64 O    -0.01644   -0.00050    0.00875
 65 O     0.00078   -0.02762    0.02729
 66 O    -0.00265    0.05755   -0.03432
 67 Pd   -0.00204    0.05919   -0.08712
 68 Pd   -0.00563    0.11237    0.06248
 69 O    -0.02359   -0.33120    0.27838
 70 O     0.03082   -0.33104    0.27247
 71 O     0.00648    0.01371    0.00575
 72 N     0.11840   -0.00767   -0.04934
 73 N    -0.03669    0.06260   -0.14962
 74 O    -0.00017    0.28435   -0.20597
 75 H     0.00217   -0.23023    0.10943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196469    1.404257   23.365092    ( 0.0000,  0.0000,  0.0000)
  73 N      3.210559    2.025968   24.355820    ( 0.0000,  0.0000,  0.0000)
  74 O      3.210440    3.406120   24.631150    ( 0.0000,  0.0000,  0.0000)
  75 H      3.111652    3.871983   23.754976    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:05:37  -3.73   +inf  -350.096417    3      1      
iter:   2  01:10:09  -3.28  -2.79  -351.674830    3      1      
iter:   3  01:14:40  -3.65  -1.96  -350.076635    3      1      
iter:   4  01:19:15  -4.25  -3.16  -350.071218    3      1      
iter:   5  01:23:47  -4.84  -3.72  -350.069632    3      1      
iter:   6  01:28:16  -5.48  -3.93  -350.069760    3      1      
iter:   7  01:32:46  -5.71  -4.33  -350.069579    2      1      
iter:   8  01:37:17  -5.78  -4.08  -350.069514    2      1      
iter:   9  01:41:48  -5.86  -4.52  -350.069536    2      1      
iter:  10  01:46:19  -6.58  -4.45  -350.069515    2      1      
iter:  11  01:50:51  -6.87  -4.60  -350.069537    2      1      
iter:  12  01:55:23  -6.94  -4.63  -350.069509    2      1      
iter:  13  01:59:56  -7.43  -4.86  -350.069557    2      1      

Converged after 13 iterations.

Dipole moment: (-55.305428, -37.215488, 0.154196) |e|*Ang

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

Kinetic:        +43.107110
Potential:     -250.713182
External:        +0.000000
XC:            -163.312442
Entropy (-ST):   -2.108573
Local:          +21.903243
--------------------------
Free energy:   -351.123843
Extrapolated:  -350.069557

Fermi level: -6.73025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.77909    0.13771
  0   343     -6.77239    0.13418
  0   344     -6.76257    0.12891
  0   345     -6.73678    0.11473

  1   342     -6.73922    0.23218
  1   343     -6.71708    0.20761
  1   344     -6.69632    0.18488
  1   345     -6.68987    0.17795



Forces in eV/Ang:
  0 O     0.00003   -0.01797    0.89996
  1 Pd    0.00018    0.00343   -0.14985
  2 Pd    0.00006    0.03872    0.34154
  3 O    -1.44247    0.00022   -0.72973
  4 O     1.44241    0.00010   -0.72969
  5 O    -0.00090   -0.03268   -1.20403
  6 O    -0.00032    0.00089    1.08071
  7 Pd   -0.00248    0.01449    0.27702
  8 Pd   -0.00060    0.07183    0.63282
  9 O    -1.17377    0.00602    0.06971
 10 O     1.17448    0.00660    0.07012
 11 O    -0.01075   -0.02219   -0.46444
 12 O     0.00133   -0.23076   -0.23149
 13 Pd   -0.01325    0.25834   -0.08452
 14 Pd   -0.00107   -0.01988    0.02625
 15 O    -0.04772    0.02559   -0.00095
 16 O     0.04723    0.03224    0.00475
 17 O    -0.00438   -0.07052   -0.79168
 18 O    -0.00188   -0.00520   -0.03970
 19 Pd    0.01048   -0.09757    0.03999
 20 Pd   -0.04650   -0.05602    1.33647
 21 O     0.07921   -0.09416   -0.18342
 22 O    -0.08514   -0.12510   -0.23228
 23 O    -0.00054    0.04809    0.04922
 24 O     0.00027    0.00390    0.87659
 25 Pd    0.00070   -0.04290   -0.15561
 26 Pd    0.00033    0.00169    0.34145
 27 O    -1.44973    0.01400   -0.73004
 28 O     1.44988    0.01391   -0.72970
 29 O    -0.00236    0.00559   -1.15550
 30 O    -0.00040   -0.00088    1.13532
 31 Pd    0.00629   -0.02548    0.26879
 32 Pd   -0.00347   -0.02338    0.36673
 33 O    -1.18981   -0.02405    0.06305
 34 O     1.19044   -0.02269    0.05610
 35 O    -0.00554    0.01743   -0.49957
 36 O     0.02031    0.01563    0.32522
 37 Pd    0.00932   -0.06638   -0.13179
 38 Pd    0.00516   -0.01059    0.01607
 39 O     0.00770    0.03819    0.01723
 40 O    -0.03624   -0.00644    0.01641
 41 O    -0.00515   -0.03916   -0.19808
 42 O    -0.00275    0.00092    0.00368
 43 Pd   -0.02244   -0.00426   -0.17477
 44 Pd    0.03635    0.44393   -0.85780
 45 O    -0.02687    0.19106    0.43822
 46 O     0.04168    0.22669    0.45297
 47 O     0.01739   -0.08146    0.17025
 48 O    -0.00062    0.01469    0.89521
 49 Pd    0.00069    0.03704   -0.15236
 50 Pd   -0.00028   -0.04009    0.33755
 51 O    -1.45150   -0.01418   -0.73101
 52 O     1.45166   -0.01400   -0.73095
 53 O    -0.00047    0.03392   -1.18017
 54 O     0.00110   -0.00174    1.09166
 55 Pd   -0.00353    0.01561    0.25243
 56 Pd   -0.00031   -0.06347    0.45462
 57 O    -1.20443    0.01624    0.07001
 58 O     1.20571    0.01448    0.07106
 59 O    -0.00858   -0.00654   -0.44284
 60 O    -0.00090    0.20482   -0.11468
 61 Pd    0.00948   -0.10544   -0.13082
 62 Pd   -0.00207   -0.00598    0.00923
 63 O     0.01781   -0.01220    0.00547
 64 O    -0.01624   -0.00013    0.00890
 65 O     0.00079   -0.02751    0.02824
 66 O    -0.00276    0.05757   -0.03376
 67 Pd   -0.00201    0.05964   -0.08712
 68 Pd   -0.00550    0.11297    0.06374
 69 O    -0.02339   -0.33097    0.27810
 70 O     0.03039   -0.33112    0.27254
 71 O     0.00645    0.01401    0.00580
 72 N     0.12023   -0.01521   -0.00018
 73 N    -0.03765    0.03419   -0.19803
 74 O    -0.03661    0.31429   -0.22914
 75 H     0.01555   -0.25487    0.15567

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196456    1.402756   23.366493    ( 0.0000,  0.0000,  0.0000)
  73 N      3.212519    2.024877   24.357353    ( 0.0000,  0.0000,  0.0000)
  74 O      3.215337    3.404110   24.631611    ( 0.0000,  0.0000,  0.0000)
  75 H      3.100488    3.869808   23.755801    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:42:17  -3.72   +inf  -350.134954    3      1      
iter:   2  02:46:48  -2.92  -2.61  -353.614187    3      1      
iter:   3  02:51:21  -3.34  -1.80  -350.104781    4      1      
iter:   4  02:55:54  -3.87  -2.80  -350.072064    3      1      
iter:   5  03:00:25  -4.49  -3.54  -350.069214    3      1      
iter:   6  03:04:56  -5.08  -3.79  -350.068943    3      1      
iter:   7  03:09:27  -5.47  -4.10  -350.068764    2      1      
iter:   8  03:13:59  -5.96  -4.29  -350.068580    2      1      
iter:   9  03:18:31  -6.00  -4.28  -350.069579    2      1      
iter:  10  03:23:00  -5.89  -3.61  -350.068466    2      1      
iter:  11  03:27:32  -6.27  -4.36  -350.068312    2      1      
iter:  12  03:32:03  -7.00  -4.40  -350.068499    2      1      
iter:  13  03:36:34  -7.17  -4.56  -350.068447    2      1      
iter:  14  03:41:05  -7.30  -4.82  -350.068470    2      1      
iter:  15  03:45:36  -7.52  -4.86  -350.068503    2      1      

Converged after 15 iterations.

Dipole moment: (-55.308184, -37.216531, 0.156228) |e|*Ang

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

Kinetic:        +43.021300
Potential:     -250.642419
External:        +0.000000
XC:            -163.295952
Entropy (-ST):   -2.108566
Local:          +21.902849
--------------------------
Free energy:   -351.122786
Extrapolated:  -350.068503

Fermi level: -6.72832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.77722    0.13775
  0   343     -6.77047    0.13419
  0   344     -6.76066    0.12892
  0   345     -6.73484    0.11473

  1   342     -6.73716    0.23204
  1   343     -6.71501    0.20745
  1   344     -6.69445    0.18495
  1   345     -6.68808    0.17811



Forces in eV/Ang:
  0 O     0.00004   -0.01786    0.90016
  1 Pd    0.00017    0.00378   -0.14959
  2 Pd    0.00006    0.03890    0.34167
  3 O    -1.44238    0.00045   -0.72988
  4 O     1.44232    0.00034   -0.72983
  5 O    -0.00090   -0.03261   -1.20399
  6 O    -0.00031    0.00114    1.08196
  7 Pd   -0.00248    0.01488    0.27731
  8 Pd   -0.00058    0.07211    0.63285
  9 O    -1.17382    0.00637    0.06960
 10 O     1.17453    0.00696    0.07002
 11 O    -0.01075   -0.02188   -0.46464
 12 O     0.00130   -0.23049   -0.23179
 13 Pd   -0.01321    0.25842   -0.08524
 14 Pd   -0.00105   -0.01954    0.02572
 15 O    -0.04755    0.02593   -0.00117
 16 O     0.04704    0.03259    0.00453
 17 O    -0.00453   -0.07025   -0.79265
 18 O    -0.00187   -0.00507   -0.04000
 19 Pd    0.01083   -0.09736    0.03952
 20 Pd   -0.04646   -0.05773    1.33815
 21 O     0.07905   -0.09324   -0.18250
 22 O    -0.08503   -0.12428   -0.23197
 23 O    -0.00016    0.04828    0.04963
 24 O     0.00027    0.00375    0.87666
 25 Pd    0.00069   -0.04302   -0.15526
 26 Pd    0.00033    0.00140    0.34154
 27 O    -1.44968    0.01388   -0.73012
 28 O     1.44984    0.01380   -0.72978
 29 O    -0.00236    0.00550   -1.15553
 30 O    -0.00039   -0.00128    1.13685
 31 Pd    0.00631   -0.02566    0.26903
 32 Pd   -0.00345   -0.02381    0.36728
 33 O    -1.18987   -0.02424    0.06295
 34 O     1.19049   -0.02288    0.05601
 35 O    -0.00554    0.01701   -0.49970
 36 O     0.02031    0.01505    0.32491
 37 Pd    0.00932   -0.06678   -0.13244
 38 Pd    0.00517   -0.01094    0.01558
 39 O     0.00785    0.03800    0.01683
 40 O    -0.03640   -0.00662    0.01608
 41 O    -0.00527   -0.03973   -0.19923
 42 O    -0.00274    0.00080    0.00342
 43 Pd   -0.02421   -0.00443   -0.17604
 44 Pd    0.03838    0.44368   -0.85832
 45 O    -0.02688    0.18976    0.43685
 46 O     0.04119    0.22603    0.45459
 47 O     0.01909   -0.08181    0.17101
 48 O    -0.00062    0.01473    0.89520
 49 Pd    0.00069    0.03683   -0.15216
 50 Pd   -0.00028   -0.03998    0.33750
 51 O    -1.45138   -0.01432   -0.73124
 52 O     1.45154   -0.01414   -0.73117
 53 O    -0.00048    0.03396   -1.18006
 54 O     0.00110   -0.00159    1.09341
 55 Pd   -0.00353    0.01538    0.25274
 56 Pd   -0.00031   -0.06324    0.45515
 57 O    -1.20441    0.01605    0.06993
 58 O     1.20570    0.01429    0.07098
 59 O    -0.00858   -0.00642   -0.44292
 60 O    -0.00091    0.20540   -0.11480
 61 Pd    0.00939   -0.10546   -0.13134
 62 Pd   -0.00206   -0.00593    0.00882
 63 O     0.01774   -0.01242    0.00535
 64 O    -0.01617   -0.00037    0.00877
 65 O     0.00088   -0.02699    0.02667
 66 O    -0.00285    0.05762   -0.03387
 67 Pd   -0.00204    0.05974   -0.08804
 68 Pd   -0.00538    0.11301    0.06407
 69 O    -0.02314   -0.33077    0.27811
 70 O     0.02995   -0.33115    0.27286
 71 O     0.00647    0.01410    0.00604
 72 N     0.11648   -0.01164    0.00687
 73 N    -0.03964    0.02078   -0.24201
 74 O    -0.03772    0.34185   -0.25453
 75 H     0.03008   -0.27646    0.20044

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196460    1.401420   23.367569    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214085    2.024129   24.358487    ( 0.0000,  0.0000,  0.0000)
  74 O      3.220534    3.402105   24.632013    ( 0.0000,  0.0000,  0.0000)
  75 H      3.089319    3.867790   23.756896    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:12:16  -3.72   +inf  -350.131162    3      1      
iter:   2  04:16:49  -2.94  -2.62  -353.316690    3      1      
iter:   3  04:21:21  -3.34  -1.82  -350.115430    4      1      
iter:   4  04:25:53  -3.81  -2.72  -350.070517    3      1      
iter:   5  04:30:25  -4.58  -3.55  -350.068320    3      1      
iter:   6  04:34:56  -4.97  -3.76  -350.067762    3      1      
iter:   7  04:39:31  -5.51  -4.19  -350.067697    2      1      
iter:   8  04:44:03  -5.76  -4.34  -350.067435    2      1      
iter:   9  04:48:34  -5.93  -3.85  -350.067542    2      1      
iter:  10  04:53:06  -6.03  -4.06  -350.067387    2      1      
iter:  11  04:57:37  -6.55  -4.45  -350.067389    2      1      
iter:  12  05:02:08  -6.92  -4.64  -350.067463    2      1      
iter:  13  05:06:39  -7.19  -4.73  -350.067451    2      1      
iter:  14  05:11:11  -7.61  -4.66  -350.067377    2      1      

Converged after 14 iterations.

Dipole moment: (-55.311080, -37.218132, 0.158405) |e|*Ang

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

Kinetic:        +42.909887
Potential:     -250.545339
External:        +0.000000
XC:            -163.280238
Entropy (-ST):   -2.108604
Local:          +21.902615
--------------------------
Free energy:   -351.121679
Extrapolated:  -350.067377

Fermi level: -6.72590

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.77476    0.13773
  0   343     -6.76788    0.13409
  0   344     -6.75792    0.12875
  0   345     -6.73230    0.11467

  1   342     -6.73471    0.23200
  1   343     -6.71254    0.20739
  1   344     -6.69225    0.18519
  1   345     -6.68583    0.17829



Forces in eV/Ang:
  0 O     0.00004   -0.01796    0.89950
  1 Pd    0.00017    0.00319   -0.14951
  2 Pd    0.00005    0.03865    0.34118
  3 O    -1.44185    0.00008   -0.73031
  4 O     1.44180   -0.00003   -0.73027
  5 O    -0.00090   -0.03269   -1.20481
  6 O    -0.00031    0.00081    1.08686
  7 Pd   -0.00248    0.01433    0.27906
  8 Pd   -0.00057    0.07175    0.63429
  9 O    -1.17365    0.00584    0.07006
 10 O     1.17435    0.00643    0.07048
 11 O    -0.01077   -0.02226   -0.46418
 12 O     0.00126   -0.23046   -0.23047
 13 Pd   -0.01323    0.25796   -0.08324
 14 Pd   -0.00101   -0.01972    0.02778
 15 O    -0.04770    0.02551   -0.00024
 16 O     0.04720    0.03216    0.00539
 17 O    -0.00477   -0.06984   -0.79075
 18 O    -0.00179   -0.00520   -0.04020
 19 Pd    0.01125   -0.09778    0.04048
 20 Pd   -0.04574   -0.05840    1.34093
 21 O     0.07801   -0.09262   -0.18222
 22 O    -0.08408   -0.12369   -0.23216
 23 O     0.00017    0.04867    0.05039
 24 O     0.00027    0.00398    0.87615
 25 Pd    0.00069   -0.04270   -0.15531
 26 Pd    0.00033    0.00186    0.34115
 27 O    -1.44911    0.01408   -0.73070
 28 O     1.44926    0.01400   -0.73036
 29 O    -0.00237    0.00556   -1.15641
 30 O    -0.00039   -0.00067    1.14128
 31 Pd    0.00631   -0.02540    0.27089
 32 Pd   -0.00343   -0.02301    0.36862
 33 O    -1.18969   -0.02394    0.06345
 34 O     1.19030   -0.02258    0.05651
 35 O    -0.00554    0.01761   -0.49912
 36 O     0.02034    0.01616    0.32515
 37 Pd    0.00926   -0.06699   -0.13024
 38 Pd    0.00517   -0.01052    0.01753
 39 O     0.00781    0.03818    0.01796
 40 O    -0.03635   -0.00645    0.01719
 41 O    -0.00506   -0.03937   -0.19250
 42 O    -0.00278    0.00095    0.00343
 43 Pd   -0.02629   -0.00428   -0.17553
 44 Pd    0.04081    0.44292   -0.85562
 45 O    -0.02772    0.18937    0.43764
 46 O     0.04167    0.22610    0.45787
 47 O     0.02044   -0.08218    0.17206
 48 O    -0.00062    0.01461    0.89488
 49 Pd    0.00069    0.03710   -0.15193
 50 Pd   -0.00028   -0.04019    0.33724
 51 O    -1.45094   -0.01413   -0.73153
 52 O     1.45110   -0.01394   -0.73147
 53 O    -0.00047    0.03395   -1.18100
 54 O     0.00111   -0.00186    1.09736
 55 Pd   -0.00354    0.01568    0.25449
 56 Pd   -0.00029   -0.06365    0.45643
 57 O    -1.20433    0.01631    0.07030
 58 O     1.20561    0.01455    0.07137
 59 O    -0.00863   -0.00665   -0.44223
 60 O    -0.00094    0.20425   -0.11440
 61 Pd    0.00933   -0.10494   -0.12926
 62 Pd   -0.00196   -0.00614    0.01060
 63 O     0.01780   -0.01218    0.00620
 64 O    -0.01622   -0.00013    0.00950
 65 O     0.00060   -0.02754    0.03024
 66 O    -0.00259    0.05761   -0.03392
 67 Pd   -0.00214    0.06018   -0.08725
 68 Pd   -0.00526    0.11318    0.06498
 69 O    -0.02404   -0.33094    0.27796
 70 O     0.03067   -0.33142    0.27290
 71 O     0.00645    0.01393    0.00638
 72 N     0.11069   -0.01786    0.03340
 73 N    -0.02841   -0.01152   -0.26184
 74 O    -0.04232    0.36309   -0.29261
 75 H     0.04636   -0.29693    0.24763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196386    1.399986   23.368292    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215250    2.023711   24.359481    ( 0.0000,  0.0000,  0.0000)
  74 O      3.226221    3.400058   24.631901    ( 0.0000,  0.0000,  0.0000)
  75 H      3.078374    3.865995   23.758545    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:36:57  -3.70   +inf  -350.133282    3      1      
iter:   2  05:41:28  -2.99  -2.64  -353.221272    4      1      
iter:   3  05:46:00  -3.35  -1.82  -350.086661    3      1      
iter:   4  05:50:31  -3.88  -2.87  -350.069396    3      1      
iter:   5  05:55:03  -4.77  -3.58  -350.067146    3      1      
iter:   6  05:59:35  -5.10  -3.72  -350.066602    3      1      
iter:   7  06:04:07  -5.58  -4.15  -350.066572    2      1      
iter:   8  06:08:40  -5.97  -4.28  -350.066527    2      1      
iter:   9  06:13:13  -5.98  -3.73  -350.067096    2      1      
iter:  10  06:17:39  -6.12  -3.70  -350.066172    2      1      
iter:  11  06:22:08  -6.21  -4.12  -350.066448    2      1      
iter:  12  06:26:40  -6.46  -4.26  -350.066265    2      1      
iter:  13  06:31:13  -6.76  -4.64  -350.066315    2      1      
iter:  14  06:35:45  -6.89  -4.69  -350.066287    2      1      
iter:  15  06:40:18  -7.05  -4.75  -350.066389    2      1      
iter:  16  06:44:50  -7.50  -4.31  -350.066275    2      1      

Converged after 16 iterations.

Dipole moment: (-55.314265, -37.218123, 0.161752) |e|*Ang

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

Kinetic:        +42.796636
Potential:     -250.444208
External:        +0.000000
XC:            -163.267070
Entropy (-ST):   -2.108505
Local:          +21.902620
--------------------------
Free energy:   -351.120527
Extrapolated:  -350.066275

Fermi level: -6.72340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.77232    0.13776
  0   343     -6.76543    0.13413
  0   344     -6.75552    0.12880
  0   345     -6.72989    0.11472

  1   342     -6.73223    0.23203
  1   343     -6.71006    0.20743
  1   344     -6.68968    0.18511
  1   345     -6.68328    0.17824



Forces in eV/Ang:
  0 O     0.00004   -0.01780    0.89856
  1 Pd    0.00016    0.00415   -0.15003
  2 Pd    0.00005    0.03903    0.34165
  3 O    -1.44185    0.00075   -0.73066
  4 O     1.44179    0.00064   -0.73062
  5 O    -0.00090   -0.03253   -1.20491
  6 O    -0.00031    0.00129    1.08515
  7 Pd   -0.00248    0.01523    0.27727
  8 Pd   -0.00056    0.07232    0.63280
  9 O    -1.17371    0.00672    0.06892
 10 O     1.17442    0.00731    0.06935
 11 O    -0.01077   -0.02183   -0.46603
 12 O     0.00128   -0.22991   -0.23251
 13 Pd   -0.01319    0.25933   -0.08577
 14 Pd   -0.00100   -0.01934    0.02580
 15 O    -0.04770    0.02604   -0.00129
 16 O     0.04718    0.03271    0.00446
 17 O    -0.00482   -0.06985   -0.79480
 18 O    -0.00179   -0.00523   -0.04042
 19 Pd    0.01156   -0.09729    0.04021
 20 Pd   -0.04476   -0.05929    1.34474
 21 O     0.07845   -0.09248   -0.18028
 22 O    -0.08460   -0.12366   -0.23074
 23 O     0.00042    0.04894    0.05092
 24 O     0.00028    0.00361    0.87505
 25 Pd    0.00068   -0.04322   -0.15569
 26 Pd    0.00033    0.00106    0.34136
 27 O    -1.44918    0.01368   -0.73086
 28 O     1.44934    0.01360   -0.73051
 29 O    -0.00236    0.00539   -1.15649
 30 O    -0.00038   -0.00154    1.14045
 31 Pd    0.00631   -0.02585    0.26889
 32 Pd   -0.00342   -0.02405    0.36730
 33 O    -1.18985   -0.02442    0.06234
 34 O     1.19046   -0.02307    0.05539
 35 O    -0.00554    0.01673   -0.50106
 36 O     0.02030    0.01526    0.32334
 37 Pd    0.00913   -0.06804   -0.13321
 38 Pd    0.00519   -0.01125    0.01574
 39 O     0.00777    0.03790    0.01644
 40 O    -0.03630   -0.00673    0.01593
 41 O    -0.00565   -0.03942   -0.19684
 42 O    -0.00275    0.00093    0.00307
 43 Pd   -0.02824   -0.00460   -0.17706
 44 Pd    0.04293    0.44286   -0.85726
 45 O    -0.02767    0.18865    0.43657
 46 O     0.04127    0.22598    0.45994
 47 O     0.02207   -0.08256    0.17307
 48 O    -0.00062    0.01480    0.89352
 49 Pd    0.00068    0.03669   -0.15258
 50 Pd   -0.00028   -0.03977    0.33722
 51 O    -1.45080   -0.01443   -0.73211
 52 O     1.45096   -0.01425   -0.73204
 53 O    -0.00049    0.03397   -1.18098
 54 O     0.00110   -0.00144    1.09728
 55 Pd   -0.00354    0.01521    0.25283
 56 Pd   -0.00028   -0.06309    0.45505
 57 O    -1.20432    0.01585    0.06918
 58 O     1.20561    0.01410    0.07023
 59 O    -0.00862   -0.00616   -0.44428
 60 O    -0.00085    0.20481   -0.11588
 61 Pd    0.00926   -0.10549   -0.13201
 62 Pd   -0.00202   -0.00577    0.00905
 63 O     0.01801   -0.01245    0.00520
 64 O    -0.01644   -0.00042    0.00868
 65 O     0.00101   -0.02740    0.02648
 66 O    -0.00263    0.05764   -0.03443
 67 Pd   -0.00225    0.06010   -0.08788
 68 Pd   -0.00523    0.11336    0.06370
 69 O    -0.02398   -0.33076    0.28020
 70 O     0.03044   -0.33146    0.27532
 71 O     0.00649    0.01395    0.00720
 72 N     0.10380    0.00186    0.08434
 73 N    -0.01475   -0.07132   -0.32478
 74 O    -0.04971    0.40550   -0.31762
 75 H     0.06453   -0.30848    0.27612

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196359    1.398962   23.369180    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216243    2.023110   24.359845    ( 0.0000,  0.0000,  0.0000)
  74 O      3.232056    3.398289   24.631743    ( 0.0000,  0.0000,  0.0000)
  75 H      3.067508    3.864405   23.760155    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:55:28  -3.75   +inf  -350.069338    3      1      
iter:   2  07:00:01  -4.35  -3.35  -350.084351    3      1      
iter:   3  07:04:34  -4.55  -2.87  -350.081183    3      1      
iter:   4  07:09:06  -5.04  -2.95  -350.065547    3      1      
iter:   5  07:13:35  -5.73  -4.00  -350.065246    2      1      
iter:   6  07:18:05  -6.08  -4.09  -350.065201    2      1      
iter:   7  07:22:35  -5.98  -4.40  -350.065346    2      1      
iter:   8  07:27:06  -6.04  -4.15  -350.064935    2      1      
iter:   9  07:31:35  -6.40  -4.14  -350.065102    2      1      
iter:  10  07:36:06  -6.62  -4.35  -350.065234    2      1      
iter:  11  07:40:37  -6.85  -4.18  -350.065146    2      1      
iter:  12  07:45:06  -6.84  -4.82  -350.065163    2      1      
iter:  13  07:49:37  -7.22  -4.91  -350.065167    2      1      
iter:  14  07:54:08  -7.72  -4.88  -350.065160    2      1      

Converged after 14 iterations.

Dipole moment: (-55.317026, -37.220263, 0.165571) |e|*Ang

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

Kinetic:        +42.867093
Potential:     -250.502152
External:        +0.000000
XC:            -163.278564
Entropy (-ST):   -2.108315
Local:          +21.902621
--------------------------
Free energy:   -351.119317
Extrapolated:  -350.065160

Fermi level: -6.72038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76931    0.13777
  0   343     -6.76244    0.13414
  0   344     -6.75265    0.12889
  0   345     -6.72701    0.11479

  1   342     -6.72929    0.23211
  1   343     -6.70715    0.20755
  1   344     -6.68661    0.18505
  1   345     -6.68020    0.17817



Forces in eV/Ang:
  0 O     0.00004   -0.01793    0.89957
  1 Pd    0.00016    0.00383   -0.14969
  2 Pd    0.00005    0.03887    0.34183
  3 O    -1.44248    0.00045   -0.73028
  4 O     1.44243    0.00033   -0.73024
  5 O    -0.00089   -0.03266   -1.20479
  6 O    -0.00031    0.00103    1.08186
  7 Pd   -0.00248    0.01483    0.27692
  8 Pd   -0.00054    0.07209    0.63221
  9 O    -1.17370    0.00634    0.06892
 10 O     1.17439    0.00693    0.06934
 11 O    -0.01078   -0.02201   -0.46605
 12 O     0.00127   -0.23028   -0.23146
 13 Pd   -0.01317    0.25904   -0.08525
 14 Pd   -0.00099   -0.01940    0.02597
 15 O    -0.04765    0.02572   -0.00114
 16 O     0.04711    0.03238    0.00459
 17 O    -0.00489   -0.06982   -0.79511
 18 O    -0.00176   -0.00525   -0.03991
 19 Pd    0.01186   -0.09769    0.04042
 20 Pd   -0.04369   -0.06184    1.34358
 21 O     0.07762   -0.09190   -0.18090
 22 O    -0.08387   -0.12313   -0.23210
 23 O     0.00070    0.04865    0.05139
 24 O     0.00027    0.00378    0.87614
 25 Pd    0.00068   -0.04303   -0.15539
 26 Pd    0.00033    0.00136    0.34171
 27 O    -1.44982    0.01384   -0.73055
 28 O     1.44997    0.01376   -0.73021
 29 O    -0.00237    0.00557   -1.15651
 30 O    -0.00037   -0.00109    1.13693
 31 Pd    0.00631   -0.02565    0.26866
 32 Pd   -0.00341   -0.02363    0.36696
 33 O    -1.18982   -0.02422    0.06232
 34 O     1.19043   -0.02287    0.05537
 35 O    -0.00555    0.01713   -0.50101
 36 O     0.02029    0.01607    0.32413
 37 Pd    0.00904   -0.06817   -0.13243
 38 Pd    0.00519   -0.01098    0.01587
 39 O     0.00778    0.03806    0.01688
 40 O    -0.03632   -0.00656    0.01621
 41 O    -0.00559   -0.03902   -0.19546
 42 O    -0.00274    0.00115    0.00342
 43 Pd   -0.03001   -0.00466   -0.17787
 44 Pd    0.04479    0.44266   -0.85792
 45 O    -0.02817    0.18792    0.43532
 46 O     0.04154    0.22568    0.46166
 47 O     0.02376   -0.08250    0.17393
 48 O    -0.00062    0.01475    0.89471
 49 Pd    0.00068    0.03685   -0.15226
 50 Pd   -0.00028   -0.03992    0.33764
 51 O    -1.45144   -0.01426   -0.73167
 52 O     1.45161   -0.01408   -0.73161
 53 O    -0.00048    0.03387   -1.18099
 54 O     0.00110   -0.00168    1.09359
 55 Pd   -0.00355    0.01538    0.25239
 56 Pd   -0.00028   -0.06328    0.45452
 57 O    -1.20428    0.01607    0.06923
 58 O     1.20557    0.01433    0.07029
 59 O    -0.00862   -0.00640   -0.44426
 60 O    -0.00086    0.20453   -0.11505
 61 Pd    0.00917   -0.10527   -0.13155
 62 Pd   -0.00202   -0.00596    0.00904
 63 O     0.01797   -0.01231    0.00529
 64 O    -0.01639   -0.00030    0.00874
 65 O     0.00082   -0.02751    0.02733
 66 O    -0.00271    0.05745   -0.03383
 67 Pd   -0.00231    0.06070   -0.08795
 68 Pd   -0.00522    0.11355    0.06376
 69 O    -0.02397   -0.33045    0.27847
 70 O     0.03029   -0.33128    0.27380
 71 O     0.00644    0.01398    0.00714
 72 N     0.09860   -0.02723    0.05828
 73 N     0.00775   -0.06570   -0.28843
 74 O    -0.09580    0.43046   -0.35470
 75 H     0.08210   -0.32391    0.31344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196431    1.398123   23.370711    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217277    2.021967   24.359869    ( 0.0000,  0.0000,  0.0000)
  74 O      3.238063    3.396490   24.631853    ( 0.0000,  0.0000,  0.0000)
  75 H      3.056429    3.862591   23.761587    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:16:37  -3.71   +inf  -350.086102    3      1      
iter:   2  08:21:08  -3.38  -2.83  -351.323623    4      1      
iter:   3  08:25:39  -3.73  -2.01  -350.069875    3      1      
iter:   4  08:30:10  -4.34  -3.06  -350.064610    3      1      
iter:   5  08:34:39  -5.13  -3.86  -350.063684    3      1      
iter:   6  08:39:11  -5.59  -3.98  -350.063665    2      1      
iter:   7  08:43:42  -6.11  -4.17  -350.063814    2      1      
iter:   8  08:48:14  -6.27  -4.11  -350.063562    2      1      
iter:   9  08:52:45  -6.26  -3.86  -350.063272    2      1      
iter:  10  08:57:17  -6.10  -4.08  -350.063519    3      1      
iter:  11  09:01:50  -6.25  -4.38  -350.063431    2      1      
iter:  12  09:06:21  -6.73  -4.63  -350.063468    2      1      
iter:  13  09:10:53  -6.95  -4.68  -350.063636    2      1      
iter:  14  09:15:26  -7.47  -4.26  -350.063498    2      1      

Converged after 14 iterations.

Dipole moment: (-55.319974, -37.224438, 0.170214) |e|*Ang

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

Kinetic:        +42.901115
Potential:     -250.518911
External:        +0.000000
XC:            -163.294131
Entropy (-ST):   -2.108309
Local:          +21.902583
--------------------------
Free energy:   -351.117652
Extrapolated:  -350.063498

Fermi level: -6.71630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76523    0.13777
  0   343     -6.75830    0.13411
  0   344     -6.74857    0.12889
  0   345     -6.72294    0.11480

  1   342     -6.72519    0.23210
  1   343     -6.70306    0.20754
  1   344     -6.68263    0.18516
  1   345     -6.67624    0.17830



Forces in eV/Ang:
  0 O     0.00004   -0.01811    0.89927
  1 Pd    0.00016    0.00364   -0.14925
  2 Pd    0.00005    0.03849    0.34152
  3 O    -1.44224    0.00041   -0.73016
  4 O     1.44219    0.00029   -0.73012
  5 O    -0.00089   -0.03269   -1.20443
  6 O    -0.00031    0.00062    1.08380
  7 Pd   -0.00248    0.01478    0.27762
  8 Pd   -0.00053    0.07152    0.63249
  9 O    -1.17375    0.00625    0.06953
 10 O     1.17445    0.00683    0.06995
 11 O    -0.01079   -0.02251   -0.46557
 12 O     0.00126   -0.23046   -0.23000
 13 Pd   -0.01318    0.25840   -0.08488
 14 Pd   -0.00096   -0.01981    0.02651
 15 O    -0.04767    0.02576   -0.00060
 16 O     0.04712    0.03240    0.00510
 17 O    -0.00498   -0.06937   -0.79393
 18 O    -0.00170   -0.00522   -0.03919
 19 Pd    0.01229   -0.09768    0.04035
 20 Pd   -0.04249   -0.06377    1.34423
 21 O     0.07687   -0.09086   -0.17882
 22 O    -0.08311   -0.12175   -0.23002
 23 O     0.00112    0.04933    0.05260
 24 O     0.00027    0.00378    0.87565
 25 Pd    0.00068   -0.04334   -0.15507
 26 Pd    0.00033    0.00145    0.34122
 27 O    -1.44946    0.01358   -0.73066
 28 O     1.44961    0.01350   -0.73032
 29 O    -0.00237    0.00545   -1.15619
 30 O    -0.00037   -0.00103    1.13957
 31 Pd    0.00631   -0.02601    0.26939
 32 Pd   -0.00340   -0.02341    0.36759
 33 O    -1.18979   -0.02454    0.06297
 34 O     1.19039   -0.02319    0.05602
 35 O    -0.00556    0.01720   -0.50043
 36 O     0.02029    0.01658    0.32436
 37 Pd    0.00894   -0.06847   -0.13174
 38 Pd    0.00519   -0.01094    0.01660
 39 O     0.00796    0.03777    0.01758
 40 O    -0.03650   -0.00685    0.01686
 41 O    -0.00558   -0.03906   -0.19152
 42 O    -0.00267    0.00108    0.00401
 43 Pd   -0.03213   -0.00481   -0.17687
 44 Pd    0.04732    0.44057   -0.84859
 45 O    -0.02860    0.18716    0.43773
 46 O     0.04162    0.22522    0.46665
 47 O     0.02516   -0.08331    0.17649
 48 O    -0.00062    0.01492    0.89447
 49 Pd    0.00068    0.03734   -0.15191
 50 Pd   -0.00028   -0.03963    0.33740
 51 O    -1.45115   -0.01396   -0.73172
 52 O     1.45131   -0.01377   -0.73166
 53 O    -0.00047    0.03399   -1.18084
 54 O     0.00111   -0.00131    1.09524
 55 Pd   -0.00356    0.01579    0.25311
 56 Pd   -0.00027   -0.06283    0.45501
 57 O    -1.20428    0.01649    0.06980
 58 O     1.20557    0.01474    0.07086
 59 O    -0.00864   -0.00597   -0.44368
 60 O    -0.00090    0.20421   -0.11463
 61 Pd    0.00909   -0.10455   -0.13074
 62 Pd   -0.00198   -0.00557    0.00952
 63 O     0.01807   -0.01206    0.00577
 64 O    -0.01648   -0.00005    0.00921
 65 O     0.00069   -0.02731    0.02909
 66 O    -0.00271    0.05751   -0.03310
 67 Pd   -0.00244    0.06109   -0.08680
 68 Pd   -0.00520    0.11329    0.06585
 69 O    -0.02388   -0.33023    0.27973
 70 O     0.03007   -0.33118    0.27522
 71 O     0.00645    0.01384    0.00812
 72 N     0.08543   -0.09751   -0.06520
 73 N     0.02927   -0.01587   -0.18748
 74 O    -0.13118    0.49283   -0.41851
 75 H     0.10339   -0.35051    0.37158

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.196673    1.396829   23.372503    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218488    2.020051   24.360173    ( 0.0000,  0.0000,  0.0000)
  74 O      3.244598    3.395132   24.632070    ( 0.0000,  0.0000,  0.0000)
  75 H      3.044881    3.860552   23.763200    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:39:30  -3.65   +inf  -350.063733    3      1      
iter:   2  09:44:00  -4.43  -3.53  -350.068151    3      1      
iter:   3  09:48:31  -4.73  -3.06  -350.070358    3      1      
iter:   4  09:53:03  -5.16  -3.09  -350.062346    3      1      
iter:   5  09:57:34  -5.70  -3.74  -350.061596    3      1      
iter:   6  10:01:57  -6.00  -3.98  -350.061544    2      1      
iter:   7  10:06:28  -5.95  -4.30  -350.061489    2      1      
iter:   8  10:10:59  -5.81  -4.31  -350.061253    2      1      
iter:   9  10:15:29  -6.22  -4.26  -350.061537    2      1      
iter:  10  10:20:01  -6.56  -4.14  -350.061570    2      1      
iter:  11  10:24:32  -6.55  -4.06  -350.061287    3      1      
iter:  12  10:29:04  -6.65  -4.36  -350.061442    2      1      
iter:  13  10:33:34  -6.69  -4.43  -350.061436    2      1      
iter:  14  10:38:05  -7.11  -4.60  -350.061389    2      1      
iter:  15  10:42:37  -7.60  -4.79  -350.061446    2      1      

Converged after 15 iterations.

Dipole moment: (-55.323029, -37.228551, 0.174625) |e|*Ang

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

Kinetic:        +43.080084
Potential:     -250.678097
External:        +0.000000
XC:            -163.311473
Entropy (-ST):   -2.108158
Local:          +21.902119
--------------------------
Free energy:   -351.115524
Extrapolated:  -350.061446

Fermi level: -6.71308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.76209    0.13781
  0   343     -6.75515    0.13414
  0   344     -6.74576    0.12911
  0   345     -6.71992    0.11491

  1   342     -6.72204    0.23218
  1   343     -6.69990    0.20761
  1   344     -6.67925    0.18499
  1   345     -6.67294    0.17821



Forces in eV/Ang:
  0 O     0.00004   -0.01783    0.89979
  1 Pd    0.00015    0.00365   -0.14952
  2 Pd    0.00005    0.03898    0.34222
  3 O    -1.44274    0.00045   -0.72999
  4 O     1.44269    0.00033   -0.72995
  5 O    -0.00089   -0.03255   -1.20417
  6 O    -0.00030    0.00121    1.07972
  7 Pd   -0.00248    0.01482    0.27598
  8 Pd   -0.00052    0.07227    0.63115
  9 O    -1.17372    0.00633    0.06882
 10 O     1.17442    0.00692    0.06925
 11 O    -0.01080   -0.02183   -0.46626
 12 O     0.00129   -0.23024   -0.23112
 13 Pd   -0.01311    0.25760   -0.08689
 14 Pd   -0.00096   -0.01926    0.02466
 15 O    -0.04744    0.02572   -0.00149
 16 O     0.04686    0.03237    0.00425
 17 O    -0.00492   -0.06882   -0.79654
 18 O    -0.00172   -0.00487   -0.03969
 19 Pd    0.01256   -0.09817    0.03860
 20 Pd   -0.04105   -0.06752    1.33920
 21 O     0.07709   -0.09057   -0.17809
 22 O    -0.08325   -0.12137   -0.22966
 23 O     0.00154    0.04913    0.05348
 24 O     0.00027    0.00373    0.87645
 25 Pd    0.00068   -0.04275   -0.15519
 26 Pd    0.00032    0.00142    0.34215
 27 O    -1.45007    0.01399   -0.73022
 28 O     1.45022    0.01390   -0.72987
 29 O    -0.00237    0.00543   -1.15624
 30 O    -0.00036   -0.00110    1.13445
 31 Pd    0.00631   -0.02554    0.26767
 32 Pd   -0.00340   -0.02348    0.36663
 33 O    -1.18984   -0.02406    0.06221
 34 O     1.19045   -0.02271    0.05526
 35 O    -0.00557    0.01714   -0.50127
 36 O     0.02028    0.01616    0.32335
 37 Pd    0.00883   -0.06801   -0.13407
 38 Pd    0.00521   -0.01092    0.01478
 39 O     0.00790    0.03802    0.01635
 40 O    -0.03644   -0.00658    0.01568
 41 O    -0.00595   -0.03886   -0.19654
 42 O    -0.00264    0.00090    0.00361
 43 Pd   -0.03392   -0.00432   -0.17997
 44 Pd    0.04908    0.44093   -0.85403
 45 O    -0.02820    0.18619    0.43500
 46 O     0.04101    0.22464    0.46791
 47 O     0.02714   -0.08345    0.17614
 48 O    -0.00062    0.01469    0.89491
 49 Pd    0.00068    0.03675   -0.15208
 50 Pd   -0.00028   -0.04009    0.33804
 51 O    -1.45176   -0.01441   -0.73128
 52 O     1.45192   -0.01422   -0.73123
 53 O    -0.00047    0.03384   -1.18066
 54 O     0.00110   -0.00183    1.09121
 55 Pd   -0.00356    0.01527    0.25142
 56 Pd   -0.00027   -0.06340    0.45386
 57 O    -1.20430    0.01592    0.06909
 58 O     1.20559    0.01418    0.07015
 59 O    -0.00861   -0.00657   -0.44462
 60 O    -0.00090    0.20475   -0.11517
 61 Pd    0.00901   -0.10484   -0.13291
 62 Pd   -0.00206   -0.00611    0.00791
 63 O     0.01792   -0.01232    0.00490
 64 O    -0.01633   -0.00035    0.00841
 65 O     0.00087   -0.02705    0.02500
 66 O    -0.00296    0.05728   -0.03343
 67 Pd   -0.00248    0.06128   -0.08911
 68 Pd   -0.00519    0.11246    0.06334
 69 O    -0.02340   -0.32958    0.27865
 70 O     0.02945   -0.33073    0.27448
 71 O     0.00646    0.01406    0.00768
 72 N     0.07808   -0.15621   -0.18552
 73 N     0.05835    0.05795   -0.09673
 74 O    -0.17332    0.52649   -0.47549
 75 H     0.14002   -0.37608    0.43149

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.197517    1.395318   23.376080    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220243    2.016160   24.359905    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252728    3.393839   24.633109    ( 0.0000,  0.0000,  0.0000)
  75 H      3.032281    3.857521   23.764870    ( 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  11:09:40  -3.36   +inf  -350.295306    3      1      
iter:   2  11:14:13  -2.39  -2.34  -360.147117    32     1      
iter:   3  11:18:46  -2.86  -1.60  -350.322844    4      1      
iter:   4  11:23:17  -3.32  -2.37  -350.066930    4      1      
iter:   5  11:27:49  -4.14  -3.25  -350.060347    3      1      
iter:   6  11:32:20  -4.52  -3.48  -350.058837    3      1      
iter:   7  11:36:51  -5.07  -3.76  -350.058115    2      1      
iter:   8  11:41:21  -5.51  -3.89  -350.058123    2      1      
iter:   9  11:45:52  -5.53  -3.83  -350.057577    2      1      
iter:  10  11:50:22  -5.69  -3.99  -350.057421    2      1      
iter:  11  11:54:52  -5.66  -4.12  -350.057497    2      1      
iter:  12  11:59:24  -5.85  -4.20  -350.057448    3      1      
iter:  13  12:03:54  -6.00  -4.01  -350.057307    2      1      
iter:  14  12:08:26  -6.40  -4.51  -350.057501    2      1      
iter:  15  12:12:58  -6.75  -4.17  -350.057280    2      1      
iter:  16  12:17:28  -7.16  -4.60  -350.057320    2      1      
iter:  17  12:22:00  -7.27  -4.54  -350.057324    2      1      
iter:  18  12:26:31  -7.69  -4.72  -350.057281    2      1      

Converged after 18 iterations.

Dipole moment: (-55.326263, -37.237875, 0.179777) |e|*Ang

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

Kinetic:        +43.372323
Potential:     -250.924332
External:        +0.000000
XC:            -163.353391
Entropy (-ST):   -2.108329
Local:          +21.902284
--------------------------
Free energy:   -351.111445
Extrapolated:  -350.057281

Fermi level: -6.70847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.75753    0.13783
  0   343     -6.75042    0.13408
  0   344     -6.74120    0.12914
  0   345     -6.71535    0.11493

  1   342     -6.71739    0.23213
  1   343     -6.69528    0.20759
  1   344     -6.67477    0.18513
  1   345     -6.66852    0.17842



Forces in eV/Ang:
  0 O     0.00004   -0.01793    0.89985
  1 Pd    0.00015    0.00348   -0.14901
  2 Pd    0.00005    0.03879    0.34203
  3 O    -1.44264    0.00036   -0.73055
  4 O     1.44259    0.00025   -0.73051
  5 O    -0.00089   -0.03264   -1.20405
  6 O    -0.00029    0.00100    1.08367
  7 Pd   -0.00249    0.01477    0.27665
  8 Pd   -0.00053    0.07209    0.63161
  9 O    -1.17392    0.00622    0.06910
 10 O     1.17463    0.00681    0.06953
 11 O    -0.01082   -0.02204   -0.46552
 12 O     0.00128   -0.22961   -0.23025
 13 Pd   -0.01311    0.25589   -0.08668
 14 Pd   -0.00092   -0.01920    0.02551
 15 O    -0.04717    0.02571   -0.00143
 16 O     0.04660    0.03231    0.00430
 17 O    -0.00517   -0.06714   -0.78922
 18 O    -0.00168   -0.00495   -0.04037
 19 Pd    0.01286   -0.09873    0.03686
 20 Pd   -0.03861   -0.07480    1.32472
 21 O     0.07625   -0.08943   -0.17461
 22 O    -0.08200   -0.11953   -0.22612
 23 O     0.00195    0.04880    0.05731
 24 O     0.00027    0.00375    0.87640
 25 Pd    0.00068   -0.04270   -0.15471
 26 Pd    0.00032    0.00150    0.34194
 27 O    -1.44993    0.01387   -0.73087
 28 O     1.45008    0.01379   -0.73052
 29 O    -0.00236    0.00542   -1.15654
 30 O    -0.00034   -0.00101    1.13846
 31 Pd    0.00631   -0.02565    0.26844
 32 Pd   -0.00339   -0.02335    0.36777
 33 O    -1.19002   -0.02419    0.06250
 34 O     1.19061   -0.02284    0.05554
 35 O    -0.00556    0.01722   -0.50039
 36 O     0.02035    0.01666    0.32224
 37 Pd    0.00875   -0.06821   -0.13293
 38 Pd    0.00518   -0.01099    0.01574
 39 O     0.00810    0.03788    0.01617
 40 O    -0.03668   -0.00666    0.01577
 41 O    -0.00602   -0.03877   -0.19427
 42 O    -0.00271    0.00100    0.00300
 43 Pd   -0.03599   -0.00377   -0.18272
 44 Pd    0.05106    0.43992   -0.85506
 45 O    -0.02765    0.18496    0.43362
 46 O     0.04028    0.22356    0.47128
 47 O     0.02904   -0.08402    0.17843
 48 O    -0.00062    0.01475    0.89499
 49 Pd    0.00068    0.03690   -0.15154
 50 Pd   -0.00029   -0.03998    0.33791
 51 O    -1.45166   -0.01421   -0.73190
 52 O     1.45182   -0.01402   -0.73184
 53 O    -0.00045    0.03390   -1.18089
 54 O     0.00111   -0.00169    1.09483
 55 Pd   -0.00356    0.01541    0.25206
 56 Pd   -0.00026   -0.06322    0.45474
 57 O    -1.20440    0.01617    0.06927
 58 O     1.20570    0.01442    0.07034
 59 O    -0.00870   -0.00643   -0.44384
 60 O    -0.00095    0.20401   -0.11565
 61 Pd    0.00893   -0.10381   -0.13248
 62 Pd   -0.00204   -0.00604    0.00890
 63 O     0.01806   -0.01222    0.00492
 64 O    -0.01647   -0.00030    0.00844
 65 O     0.00100   -0.02713    0.02361
 66 O    -0.00246    0.05719   -0.03410
 67 Pd   -0.00249    0.06170   -0.09078
 68 Pd   -0.00518    0.11129    0.06368
 69 O    -0.02345   -0.32869    0.27911
 70 O     0.02938   -0.33007    0.27525
 71 O     0.00640    0.01472    0.00978
 72 N     0.06656   -0.35383   -0.49457
 73 N     0.10507    0.25907    0.23862
 74 O    -0.22255    0.54890   -0.57351
 75 H     0.17593   -0.41495    0.53065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.199666    1.391768   23.377281    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221573    2.013870   24.362319    ( 0.0000,  0.0000,  0.0000)
  74 O      3.263450    3.392432   24.634416    ( 0.0000,  0.0000,  0.0000)
  75 H      3.017578    3.853253   23.767826    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:41:53  -3.28   +inf  -350.064907    3      1      
iter:   2  12:46:25  -3.83  -3.06  -350.234330    4      1      
iter:   3  12:50:55  -4.14  -2.42  -350.072060    3      1      
iter:   4  12:55:26  -4.46  -2.92  -350.059332    3      1      
iter:   5  12:59:58  -4.95  -3.15  -350.055268    3      1      
iter:   6  13:04:27  -5.70  -3.47  -350.054577    2      1      
iter:   7  13:08:56  -6.09  -3.86  -350.054537    2      1      
iter:   8  13:13:27  -5.63  -3.71  -350.055103    3      1      
iter:   9  13:17:58  -5.68  -3.80  -350.054411    3      1      
iter:  10  13:22:28  -5.74  -4.28  -350.054370    2      1      
iter:  11  13:26:58  -6.46  -4.27  -350.054416    2      1      
iter:  12  13:31:30  -6.39  -4.31  -350.054265    2      1      
iter:  13  13:36:00  -6.70  -4.31  -350.054127    2      1      
iter:  14  13:40:32  -7.27  -4.27  -350.054224    1      1      
iter:  15  13:45:02  -7.32  -4.65  -350.054171    2      1      
iter:  16  13:49:33  -7.25  -4.92  -350.054196    2      1      
iter:  17  13:54:04  -7.44  -4.89  -350.054196    2      1      

Converged after 17 iterations.

Dipole moment: (-55.330401, -37.238762, 0.179143) |e|*Ang

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

Kinetic:        +43.171374
Potential:     -250.795442
External:        +0.000000
XC:            -163.277124
Entropy (-ST):   -2.108223
Local:          +21.901107
--------------------------
Free energy:   -351.108307
Extrapolated:  -350.054196

Fermi level: -6.70873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.75775    0.13781
  0   343     -6.75057    0.13402
  0   344     -6.74119    0.12899
  0   345     -6.71559    0.11492

  1   342     -6.71773    0.23222
  1   343     -6.69563    0.20768
  1   344     -6.67513    0.18523
  1   345     -6.66874    0.17838



Forces in eV/Ang:
  0 O     0.00004   -0.01797    0.89976
  1 Pd    0.00015    0.00374   -0.14907
  2 Pd    0.00005    0.03881    0.34234
  3 O    -1.44236    0.00051   -0.72992
  4 O     1.44231    0.00040   -0.72988
  5 O    -0.00090   -0.03269   -1.20428
  6 O    -0.00030    0.00096    1.08359
  7 Pd   -0.00251    0.01493    0.27720
  8 Pd   -0.00052    0.07220    0.63175
  9 O    -1.17356    0.00645    0.06916
 10 O     1.17427    0.00703    0.06959
 11 O    -0.01084   -0.02207   -0.46634
 12 O     0.00133   -0.22978   -0.22993
 13 Pd   -0.01324    0.25520   -0.08584
 14 Pd   -0.00094   -0.01907    0.02629
 15 O    -0.04728    0.02568   -0.00105
 16 O     0.04672    0.03225    0.00460
 17 O    -0.00543   -0.06633   -0.78990
 18 O    -0.00173   -0.00491   -0.04045
 19 Pd    0.01259   -0.09875    0.03710
 20 Pd   -0.03167   -0.07885    1.32075
 21 O     0.07609   -0.08965   -0.17925
 22 O    -0.08120   -0.11912   -0.23061
 23 O     0.00170    0.04730    0.05495
 24 O     0.00027    0.00368    0.87623
 25 Pd    0.00069   -0.04298   -0.15477
 26 Pd    0.00032    0.00133    0.34215
 27 O    -1.44967    0.01374   -0.73024
 28 O     1.44983    0.01366   -0.72989
 29 O    -0.00235    0.00537   -1.15675
 30 O    -0.00035   -0.00114    1.13882
 31 Pd    0.00628   -0.02585    0.26894
 32 Pd   -0.00338   -0.02354    0.36811
 33 O    -1.18968   -0.02443    0.06255
 34 O     1.19030   -0.02309    0.05559
 35 O    -0.00558    0.01707   -0.50112
 36 O     0.02036    0.01690    0.32261
 37 Pd    0.00837   -0.06884   -0.13211
 38 Pd    0.00512   -0.01119    0.01646
 39 O     0.00804    0.03784    0.01719
 40 O    -0.03659   -0.00670    0.01656
 41 O    -0.00608   -0.03887   -0.18856
 42 O    -0.00268    0.00106    0.00290
 43 Pd   -0.03921   -0.00378   -0.18772
 44 Pd    0.05369    0.44201   -0.86977
 45 O    -0.02818    0.18445    0.42824
 46 O     0.04125    0.22339    0.47052
 47 O     0.03112   -0.08299    0.17495
 48 O    -0.00061    0.01484    0.89485
 49 Pd    0.00067    0.03695   -0.15174
 50 Pd   -0.00029   -0.03982    0.33810
 51 O    -1.45134   -0.01423   -0.73135
 52 O     1.45149   -0.01404   -0.73130
 53 O    -0.00044    0.03394   -1.18110
 54 O     0.00112   -0.00152    1.09526
 55 Pd   -0.00358    0.01543    0.25272
 56 Pd   -0.00025   -0.06298    0.45472
 57 O    -1.20404    0.01618    0.06937
 58 O     1.20534    0.01444    0.07045
 59 O    -0.00868   -0.00625   -0.44447
 60 O    -0.00092    0.20454   -0.11483
 61 Pd    0.00887   -0.10345   -0.13131
 62 Pd   -0.00198   -0.00587    0.00943
 63 O     0.01817   -0.01221    0.00525
 64 O    -0.01658   -0.00030    0.00876
 65 O     0.00056   -0.02700    0.02674
 66 O    -0.00256    0.05709   -0.03408
 67 Pd   -0.00271    0.06206   -0.09216
 68 Pd   -0.00509    0.11141    0.06071
 69 O    -0.02479   -0.32917    0.27552
 70 O     0.03069   -0.33061    0.27176
 71 O     0.00622    0.01497    0.00738
 72 N     0.07248   -0.27299   -0.27946
 73 N     0.16818    0.10186    0.13034
 74 O    -0.30962    0.58256   -0.68006
 75 H     0.22817   -0.44143    0.63234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.203427    1.389599   23.379537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221436    2.011935   24.362038    ( 0.0000,  0.0000,  0.0000)
  74 O      3.275592    3.391568   24.633979    ( 0.0000,  0.0000,  0.0000)
  75 H      3.001931    3.848423   23.773472    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:47  -3.23   +inf  -350.054206    2      1      
iter:   2  14:18:19  -3.95  -3.34  -350.130757    3      1      
iter:   3  14:22:42  -4.39  -2.56  -350.051539    2      1      
iter:   4  14:27:11  -4.86  -3.75  -350.052831    3      1      
iter:   5  14:31:41  -5.31  -3.60  -350.051423    3      1      
iter:   6  14:36:13  -5.60  -4.05  -350.051393    2      1      
iter:   7  14:40:45  -5.59  -4.08  -350.051421    2      1      
iter:   8  14:45:16  -5.51  -3.94  -350.051527    2      1      
iter:   9  14:49:46  -5.78  -3.52  -350.051207    2      1      
iter:  10  14:54:17  -6.33  -4.24  -350.051368    2      1      
iter:  11  14:58:48  -6.54  -4.23  -350.051055    3      1      
iter:  12  15:03:18  -6.72  -4.27  -350.051165    2      1      
iter:  13  15:07:50  -6.65  -4.62  -350.051213    2      1      
iter:  14  15:12:21  -6.96  -4.53  -350.051122    2      1      
iter:  15  15:16:51  -7.48  -4.50  -350.051197    2      1      

Converged after 15 iterations.

Dipole moment: (-55.334802, -37.246134, 0.185972) |e|*Ang

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

Kinetic:        +43.339897
Potential:     -250.928311
External:        +0.000000
XC:            -163.312777
Entropy (-ST):   -2.108137
Local:          +21.904063
--------------------------
Free energy:   -351.105266
Extrapolated:  -350.051197

Fermi level: -6.70336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.75250    0.13787
  0   343     -6.74533    0.13409
  0   344     -6.73615    0.12917
  0   345     -6.71042    0.11503

  1   342     -6.71235    0.23220
  1   343     -6.69027    0.20770
  1   344     -6.66966    0.18513
  1   345     -6.66343    0.17843



Forces in eV/Ang:
  0 O     0.00003   -0.01793    0.89977
  1 Pd    0.00016    0.00395   -0.14937
  2 Pd    0.00006    0.03885    0.34235
  3 O    -1.44263    0.00066   -0.72998
  4 O     1.44258    0.00054   -0.72994
  5 O    -0.00091   -0.03268   -1.20420
  6 O    -0.00033    0.00107    1.08065
  7 Pd   -0.00254    0.01503    0.27606
  8 Pd   -0.00053    0.07242    0.63050
  9 O    -1.17372    0.00653    0.06850
 10 O     1.17445    0.00711    0.06894
 11 O    -0.01082   -0.02200   -0.46725
 12 O     0.00136   -0.22987   -0.23095
 13 Pd   -0.01335    0.25482   -0.08780
 14 Pd   -0.00096   -0.01909    0.02424
 15 O    -0.04743    0.02577   -0.00185
 16 O     0.04672    0.03230    0.00372
 17 O    -0.00307   -0.06529   -0.79574
 18 O    -0.00156   -0.00471   -0.04013
 19 Pd    0.01358   -0.09839    0.03649
 20 Pd   -0.02573   -0.08167    1.32637
 21 O     0.07727   -0.09145   -0.17976
 22 O    -0.08044   -0.11505   -0.22405
 23 O     0.00466    0.04860    0.05755
 24 O     0.00027    0.00356    0.87624
 25 Pd    0.00071   -0.04306   -0.15502
 26 Pd    0.00030    0.00118    0.34202
 27 O    -1.44996    0.01361   -0.73026
 28 O     1.45011    0.01354   -0.72992
 29 O    -0.00225    0.00535   -1.15654
 30 O    -0.00032   -0.00134    1.13612
 31 Pd    0.00626   -0.02591    0.26775
 32 Pd   -0.00341   -0.02376    0.36726
 33 O    -1.18988   -0.02445    0.06188
 34 O     1.19053   -0.02310    0.05492
 35 O    -0.00563    0.01685   -0.50213
 36 O     0.02009    0.01702    0.32123
 37 Pd    0.00780   -0.06999   -0.13389
 38 Pd    0.00519   -0.01117    0.01474
 39 O     0.00805    0.03769    0.01604
 40 O    -0.03667   -0.00688    0.01542
 41 O    -0.00640   -0.03861   -0.18988
 42 O    -0.00222    0.00088    0.00309
 43 Pd   -0.04206   -0.00363   -0.18624
 44 Pd    0.05745    0.43807   -0.86011
 45 O    -0.02941    0.18339    0.43153
 46 O     0.04245    0.22058    0.48145
 47 O     0.03379   -0.08454    0.17898
 48 O    -0.00061    0.01491    0.89483
 49 Pd    0.00066    0.03687   -0.15208
 50 Pd   -0.00030   -0.03974    0.33795
 51 O    -1.45159   -0.01426   -0.73146
 52 O     1.45174   -0.01406   -0.73140
 53 O    -0.00032    0.03390   -1.18090
 54 O     0.00113   -0.00144    1.09268
 55 Pd   -0.00360    0.01536    0.25159
 56 Pd   -0.00025   -0.06279    0.45367
 57 O    -1.20420    0.01610    0.06870
 58 O     1.20553    0.01437    0.06980
 59 O    -0.00867   -0.00610   -0.44539
 60 O    -0.00128    0.20482   -0.11573
 61 Pd    0.00871   -0.10281   -0.13334
 62 Pd   -0.00205   -0.00582    0.00752
 63 O     0.01815   -0.01219    0.00450
 64 O    -0.01654   -0.00027    0.00802
 65 O     0.00092   -0.02663    0.02420
 66 O    -0.00282    0.05704   -0.03384
 67 Pd   -0.00268    0.06202   -0.09149
 68 Pd   -0.00521    0.11045    0.06171
 69 O    -0.02389   -0.32820    0.27763
 70 O     0.02954   -0.33029    0.27466
 71 O     0.00660    0.01491    0.00913
 72 N    -0.03816   -0.30308   -0.47504
 73 N     0.16900    0.20874    0.27496
 74 O    -0.29546    0.56454   -0.71780
 75 H     0.26745   -0.42218    0.63934

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.207577    1.386633   23.375822    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218526    2.015319   24.362771    ( 0.0000,  0.0000,  0.0000)
  74 O      3.289956    3.390932   24.631979    ( 0.0000,  0.0000,  0.0000)
  75 H      2.985638    3.844533   23.781659    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:35:09  -2.99   +inf  -350.076798    3      1      
iter:   2  15:39:40  -3.51  -2.91  -350.232305    4      1      
iter:   3  15:44:13  -3.77  -2.44  -350.191388    3      1      
iter:   4  15:48:45  -3.95  -2.45  -350.074837    3      1      
iter:   5  15:53:17  -4.43  -2.86  -350.051643    3      1      
iter:   6  15:57:48  -5.11  -3.26  -350.049275    2      1      
iter:   7  16:02:20  -5.45  -3.74  -350.049117    2      1      
iter:   8  16:06:50  -5.21  -3.62  -350.049681    2      1      
iter:   9  16:11:22  -5.69  -3.69  -350.048406    3      1      
iter:  10  16:15:58  -5.28  -3.79  -350.048511    2      1      
iter:  11  16:20:29  -5.59  -4.26  -350.048623    3      1      
iter:  12  16:24:59  -5.64  -3.99  -350.048908    3      1      
iter:  13  16:29:30  -5.92  -3.78  -350.048422    3      1      
iter:  14  16:34:02  -6.20  -4.29  -350.048544    2      1      
iter:  15  16:38:32  -6.80  -4.42  -350.048244    2      1      
iter:  16  16:43:05  -6.88  -4.27  -350.048419    2      1      
iter:  17  16:47:37  -7.10  -4.82  -350.048430    2      1      
iter:  18  16:52:09  -7.22  -4.77  -350.048451    2      1      
iter:  19  16:56:40  -7.49  -4.40  -350.048394    2      1      

Converged after 19 iterations.

Dipole moment: (-55.339949, -37.240256, 0.186707) |e|*Ang

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

Kinetic:        +42.724523
Potential:     -250.423983
External:        +0.000000
XC:            -163.197556
Entropy (-ST):   -2.107851
Local:          +21.902547
--------------------------
Free energy:   -351.102320
Extrapolated:  -350.048394

Fermi level: -6.70231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.75139    0.13784
  0   343     -6.74423    0.13406
  0   344     -6.73458    0.12889
  0   345     -6.70927    0.11497

  1   342     -6.71132    0.23222
  1   343     -6.68921    0.20769
  1   344     -6.66876    0.18529
  1   345     -6.66237    0.17843



Forces in eV/Ang:
  0 O     0.00002   -0.01784    0.89919
  1 Pd    0.00017    0.00336   -0.14989
  2 Pd    0.00007    0.03904    0.34177
  3 O    -1.44207    0.00013   -0.73044
  4 O     1.44202    0.00001   -0.73040
  5 O    -0.00091   -0.03270   -1.20504
  6 O    -0.00032    0.00122    1.08509
  7 Pd   -0.00259    0.01431    0.27747
  8 Pd   -0.00051    0.07269    0.63214
  9 O    -1.17338    0.00598    0.06909
 10 O     1.17414    0.00654    0.06953
 11 O    -0.01087   -0.02181   -0.46597
 12 O     0.00139   -0.22942   -0.23083
 13 Pd   -0.01412    0.25748   -0.08442
 14 Pd   -0.00094   -0.01885    0.02675
 15 O    -0.04776    0.02543   -0.00077
 16 O     0.04714    0.03192    0.00465
 17 O    -0.00413   -0.06558   -0.80307
 18 O    -0.00152   -0.00498   -0.04034
 19 Pd    0.01252   -0.09903    0.03791
 20 Pd   -0.00981   -0.07706    1.33830
 21 O     0.07955   -0.09456   -0.18594
 22 O    -0.08150   -0.11675   -0.22911
 23 O     0.00321    0.04975    0.05736
 24 O     0.00027    0.00389    0.87607
 25 Pd    0.00073   -0.04227   -0.15544
 26 Pd    0.00029    0.00177    0.34192
 27 O    -1.44946    0.01433   -0.73064
 28 O     1.44961    0.01426   -0.73030
 29 O    -0.00223    0.00540   -1.15697
 30 O    -0.00031   -0.00063    1.13892
 31 Pd    0.00621   -0.02504    0.26911
 32 Pd   -0.00338   -0.02283    0.36795
 33 O    -1.18962   -0.02369    0.06246
 34 O     1.19031   -0.02232    0.05551
 35 O    -0.00564    0.01758   -0.50094
 36 O     0.02023    0.01777    0.32281
 37 Pd    0.00690   -0.07314   -0.13090
 38 Pd    0.00512   -0.01078    0.01639
 39 O     0.00784    0.03817    0.01732
 40 O    -0.03640   -0.00639    0.01670
 41 O    -0.00635   -0.03832   -0.18191
 42 O    -0.00213    0.00130    0.00325
 43 Pd   -0.04635   -0.00319   -0.18787
 44 Pd    0.06017    0.43871   -0.87114
 45 O    -0.02891    0.18457    0.42681
 46 O     0.04288    0.22183    0.48286
 47 O     0.03586   -0.08471    0.17936
 48 O    -0.00061    0.01447    0.89457
 49 Pd    0.00063    0.03668   -0.15221
 50 Pd   -0.00031   -0.04050    0.33774
 51 O    -1.45125   -0.01444   -0.73151
 52 O     1.45138   -0.01424   -0.73145
 53 O    -0.00029    0.03381   -1.18131
 54 O     0.00115   -0.00229    1.09585
 55 Pd   -0.00363    0.01517    0.25285
 56 Pd   -0.00022   -0.06396    0.45445
 57 O    -1.20413    0.01593    0.06924
 58 O     1.20545    0.01420    0.07039
 59 O    -0.00874   -0.00703   -0.44407
 60 O    -0.00122    0.20404   -0.11419
 61 Pd    0.00868   -0.10233   -0.13120
 62 Pd   -0.00197   -0.00640    0.00928
 63 O     0.01826   -0.01231    0.00541
 64 O    -0.01666   -0.00042    0.00887
 65 O     0.00074   -0.02728    0.02741
 66 O    -0.00227    0.05682   -0.03379
 67 Pd   -0.00305    0.06242   -0.09255
 68 Pd   -0.00530    0.11167    0.06083
 69 O    -0.02443   -0.32946    0.27710
 70 O     0.03030   -0.33140    0.27406
 71 O     0.00626    0.01379    0.00813
 72 N    -0.06627    0.04942    0.13005
 73 N     0.24288   -0.24690   -0.22913
 74 O    -0.40543    0.57485   -0.69896
 75 H     0.29063   -0.36563    0.60397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.211649    1.387337   23.376231    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215656    2.016284   24.357044    ( 0.0000,  0.0000,  0.0000)
  74 O      3.302214    3.392057   24.627546    ( 0.0000,  0.0000,  0.0000)
  75 H      2.970581    3.841452   23.792113    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:12:41  -3.05   +inf  -350.107713    4      1      
iter:   2  17:17:14  -3.17  -2.75  -351.056784    4      1      
iter:   3  17:21:46  -3.36  -2.08  -350.277123    4      1      
iter:   4  17:26:17  -3.75  -2.35  -350.058774    4      1      
iter:   5  17:30:49  -4.46  -3.15  -350.050315    3      1      
iter:   6  17:35:20  -5.00  -3.44  -350.048176    3      1      
iter:   7  17:39:51  -5.50  -3.89  -350.048470    2      1      
iter:   8  17:44:22  -5.77  -3.67  -350.048326    2      1      
iter:   9  17:48:55  -5.70  -3.71  -350.047753    3      1      
iter:  10  17:53:28  -5.32  -3.45  -350.047055    3      1      
iter:  11  17:57:59  -5.34  -3.93  -350.047023    3      1      
iter:  12  18:02:32  -5.49  -4.01  -350.047125    3      1      
iter:  13  18:07:03  -6.20  -3.92  -350.047110    2      1      
iter:  14  18:11:35  -6.33  -4.19  -350.047286    2      1      
iter:  15  18:16:08  -6.74  -4.44  -350.047168    2      1      
iter:  16  18:20:39  -6.96  -4.28  -350.047310    2      1      
iter:  17  18:25:11  -7.12  -4.66  -350.047329    2      1      
iter:  18  18:29:43  -7.57  -4.55  -350.047289    2      1      

Converged after 18 iterations.

Dipole moment: (-55.344999, -37.249444, 0.200510) |e|*Ang

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

Kinetic:        +43.549829
Potential:     -251.059222
External:        +0.000000
XC:            -163.393441
Entropy (-ST):   -2.107767
Local:          +21.909428
--------------------------
Free energy:   -351.101172
Extrapolated:  -350.047289

Fermi level: -6.69078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.73991    0.13787
  0   343     -6.73257    0.13399
  0   344     -6.72315    0.12894
  0   345     -6.69789    0.11506

  1   342     -6.69996    0.23241
  1   343     -6.67791    0.20794
  1   344     -6.65734    0.18541
  1   345     -6.65090    0.17848



Forces in eV/Ang:
  0 O     0.00000   -0.01793    0.89921
  1 Pd    0.00019    0.00377   -0.15019
  2 Pd    0.00008    0.03885    0.34037
  3 O    -1.44208    0.00046   -0.73101
  4 O     1.44203    0.00033   -0.73097
  5 O    -0.00091   -0.03275   -1.20535
  6 O    -0.00033    0.00106    1.08553
  7 Pd   -0.00264    0.01472    0.27756
  8 Pd   -0.00054    0.07255    0.63172
  9 O    -1.17358    0.00624    0.06906
 10 O     1.17438    0.00680    0.06950
 11 O    -0.01090   -0.02198   -0.46606
 12 O     0.00141   -0.22892   -0.23007
 13 Pd   -0.01455    0.25739   -0.08331
 14 Pd   -0.00092   -0.01891    0.02745
 15 O    -0.04787    0.02560   -0.00076
 16 O     0.04725    0.03199    0.00463
 17 O    -0.00380   -0.06360   -0.80002
 18 O    -0.00135   -0.00489   -0.03969
 19 Pd    0.01221   -0.09891    0.03901
 20 Pd    0.00266   -0.08597    1.33005
 21 O     0.07852   -0.09519   -0.18347
 22 O    -0.07874   -0.11321   -0.22157
 23 O     0.00375    0.04944    0.06037
 24 O     0.00027    0.00371    0.87578
 25 Pd    0.00076   -0.04292   -0.15585
 26 Pd    0.00028    0.00142    0.34014
 27 O    -1.44940    0.01382   -0.73134
 28 O     1.44955    0.01375   -0.73101
 29 O    -0.00216    0.00533   -1.15757
 30 O    -0.00028   -0.00114    1.14078
 31 Pd    0.00616   -0.02563    0.26926
 32 Pd   -0.00341   -0.02336    0.36852
 33 O    -1.18975   -0.02426    0.06242
 34 O     1.19047   -0.02288    0.05547
 35 O    -0.00564    0.01718   -0.50060
 36 O     0.02017    0.01777    0.32191
 37 Pd    0.00613   -0.07485   -0.12869
 38 Pd    0.00511   -0.01106    0.01721
 39 O     0.00746    0.03782    0.01734
 40 O    -0.03602   -0.00673    0.01681
 41 O    -0.00647   -0.03896   -0.17603
 42 O    -0.00191    0.00115    0.00369
 43 Pd   -0.05021   -0.00327   -0.19134
 44 Pd    0.06363    0.43797   -0.87775
 45 O    -0.02984    0.18439    0.42801
 46 O     0.04481    0.22026    0.49077
 47 O     0.03775   -0.08604    0.18236
 48 O    -0.00061    0.01474    0.89440
 49 Pd    0.00061    0.03693   -0.15286
 50 Pd   -0.00033   -0.03995    0.33604
 51 O    -1.45110   -0.01426   -0.73242
 52 O     1.45122   -0.01406   -0.73237
 53 O    -0.00023    0.03393   -1.18178
 54 O     0.00117   -0.00161    1.09729
 55 Pd   -0.00366    0.01538    0.25326
 56 Pd   -0.00020   -0.06321    0.45453
 57 O    -1.20418    0.01619    0.06906
 58 O     1.20551    0.01447    0.07025
 59 O    -0.00881   -0.00644   -0.44383
 60 O    -0.00132    0.20332   -0.11456
 61 Pd    0.00864   -0.10087   -0.12999
 62 Pd   -0.00196   -0.00606    0.01002
 63 O     0.01773   -0.01211    0.00530
 64 O    -0.01615   -0.00022    0.00883
 65 O     0.00079   -0.02707    0.02705
 66 O    -0.00172    0.05691   -0.03356
 67 Pd   -0.00330    0.06296   -0.09205
 68 Pd   -0.00540    0.11126    0.06403
 69 O    -0.02598   -0.32927    0.27870
 70 O     0.03188   -0.33130    0.27603
 71 O     0.00631    0.01513    0.01120
 72 N    -0.13723   -0.24605   -0.28482
 73 N     0.27137   -0.05665    0.22256
 74 O    -0.36610    0.46424   -0.49761
 75 H     0.25169   -0.24846    0.42987

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    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      3.214926    1.385095   23.369185    ( 0.0000,  0.0000,  0.0000)
  73 N      3.211838    2.021888   24.353828    ( 0.0000,  0.0000,  0.0000)
  74 O      3.311537    3.394802   24.622488    ( 0.0000,  0.0000,  0.0000)
  75 H      2.958566    3.840728   23.803201    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:52:59  -3.00   +inf  -350.362163    4      1      
iter:   2  18:57:32  -2.36  -2.31  -361.376791    3      1      
iter:   3  19:02:04  -2.79  -1.57  -350.113432    4      1      
iter:   4  19:06:36  -3.26  -2.62  -350.087067    3      1      
iter:   5  19:11:07  -3.94  -2.77  -350.051838    3      1      
iter:   6  19:15:38  -4.74  -3.11  -350.047864    3      1      
iter:   7  19:20:10  -5.08  -3.49  -350.046717    2      1      
iter:   8  19:24:42  -5.01  -3.66  -350.046251    2      1      
iter:   9  19:29:12  -5.20  -3.81  -350.045587    3      1      
iter:  10  19:33:44  -5.41  -3.74  -350.045725    2      1      
iter:  11  19:38:15  -5.54  -3.99  -350.045437    2      1      
iter:  12  19:42:45  -5.43  -3.81  -350.045346    2      1      
iter:  13  19:47:17  -5.62  -3.96  -350.045149    2      1      
iter:  14  19:51:49  -6.39  -4.15  -350.045309    3      1      
iter:  15  19:56:21  -6.66  -4.31  -350.045149    2      1      
iter:  16  20:00:53  -6.67  -4.17  -350.045237    2      1      
