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

User:   hao@node032.cluster
Date:   Tue Mar  1 18:02:46 2022
Arch:   x86_64
Pid:    18203
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: 99.23 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                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247659    1.618576   23.448734    ( 0.0000,  0.0000,  0.0000)
  73 N      3.242713    1.619878   24.556403    ( 0.0000,  0.0000,  0.0000)
  74 O      3.010783    4.624261   23.166430    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870303    4.402228   23.587296    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:08:34  +0.98   +inf  -616.404325    5      1      
iter:   2  18:12:54  -0.01  -0.95  -524.297825    37     1      
iter:   3  18:17:14  +0.70  -1.02  -1027.793554    39     1      
iter:   4  18:21:34  -0.01  -0.85  -437.769639    37     1      
iter:   5  18:25:49  -0.12  -1.17  -399.444695    39     1      
iter:   6  18:30:10  -0.74  -1.22  -383.192553    36     1      
iter:   7  18:34:30  -1.34  -1.28  -367.435001    4      1      
iter:   8  18:38:50  -1.54  -1.40  -363.812456    4      1      
iter:   9  18:43:10  -1.93  -1.41  -358.458594    4      1      
iter:  10  18:47:31  -2.03  -1.45  -357.394457    4      1      
iter:  11  18:51:46  -2.11  -1.48  -357.332394    37     1      
iter:  12  18:56:06  -2.16  -1.52  -354.946884    5      1      
iter:  13  19:00:26  -2.33  -1.58  -354.696764    35     1      
iter:  14  19:04:46  -1.99  -1.63  -352.872798    4      1      
iter:  15  19:09:06  -1.90  -1.84  -352.573971    37     1      
iter:  16  19:13:26  -2.16  -2.02  -357.051324    3      1      
iter:  17  19:17:46  -2.76  -1.70  -353.489612    4      1      
iter:  18  19:22:07  -2.57  -1.90  -352.455788    4      1      
iter:  19  19:26:19  -2.68  -2.23  -352.465000    4      1      
iter:  20  19:30:40  -3.06  -2.20  -352.683814    3      1      
iter:  21  19:35:01  -3.07  -2.12  -352.592324    4      1      
iter:  22  19:39:21  -2.86  -2.14  -352.424588    3      1      
iter:  23  19:43:41  -2.57  -2.19  -352.213770    35     1      
iter:  24  19:48:02  -3.35  -2.37  -352.112141    3      1      
iter:  25  19:52:16  -3.74  -2.57  -352.241070    3      1      
iter:  26  19:56:37  -3.93  -2.33  -352.160828    3      1      
iter:  27  20:00:56  -4.06  -2.43  -352.189304    3      1      
iter:  28  20:05:16  -4.15  -2.39  -352.108811    3      1      
iter:  29  20:09:37  -4.26  -2.56  -352.100020    3      1      
iter:  30  20:13:59  -4.27  -2.61  -352.089769    3      1      
iter:  31  20:18:20  -4.44  -2.72  -352.087628    3      1      
iter:  32  20:22:34  -4.33  -2.77  -352.086049    3      1      
iter:  33  20:26:54  -4.33  -3.03  -352.098398    3      1      
iter:  34  20:31:15  -4.19  -2.78  -352.101670    3      1      
iter:  35  20:35:35  -4.51  -2.99  -352.089648    3      1      
iter:  36  20:39:55  -4.72  -3.38  -352.088331    2      1      
iter:  37  20:44:15  -5.02  -3.50  -352.087147    3      1      
iter:  38  20:48:30  -5.31  -3.64  -352.086766    2      1      
iter:  39  20:52:51  -5.50  -3.73  -352.086205    2      1      
iter:  40  20:57:11  -5.67  -3.78  -352.087156    2      1      
iter:  41  21:01:30  -5.83  -3.72  -352.086461    2      1      
iter:  42  21:05:51  -6.00  -3.91  -352.086838    2      1      
iter:  43  21:10:13  -6.02  -3.94  -352.086657    2      1      
iter:  44  21:14:33  -6.20  -3.93  -352.086856    3      1      
iter:  45  21:18:47  -6.36  -4.07  -352.086740    2      1      
iter:  46  21:23:07  -6.52  -4.07  -352.086870    2      1      
iter:  47  21:27:27  -6.63  -4.16  -352.086840    2      1      
iter:  48  21:31:47  -6.62  -4.15  -352.086976    2      1      
iter:  49  21:36:07  -6.58  -4.31  -352.086949    2      1      
iter:  50  21:41:08  -6.61  -4.41  -352.087159    2      1      
iter:  51  21:45:23  -6.89  -4.33  -352.086985    2      1      
iter:  52  21:50:25  -7.01  -4.61  -352.087121    2      1      
iter:  53  21:54:46  -7.16  -4.58  -352.087062    2      1      
iter:  54  21:59:07  -7.27  -4.75  -352.087108    2      1      
iter:  55  22:03:29  -7.42  -4.68  -352.087095    2      1      

Converged after 55 iterations.

Dipole moment: (-55.090352, -37.466865, 0.058521) |e|*Ang

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

Kinetic:        +38.579848
Potential:     -249.334424
External:        +0.000000
XC:            -162.214235
Entropy (-ST):   -2.083989
Local:          +21.923711
--------------------------
Free energy:   -353.129089
Extrapolated:  -352.087095

Fermi level: -6.81419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85374    0.13280
  0   343     -6.84659    0.12896
  0   344     -6.80517    0.10611
  0   345     -6.76458    0.08410

  1   342     -6.82104    0.22983
  1   343     -6.79775    0.20400
  1   344     -6.77830    0.18277
  1   345     -6.76856    0.17238



Forces in eV/Ang:
  0 O     0.00021   -0.02222    0.92665
  1 Pd    0.00059   -0.00211   -0.18661
  2 Pd    0.00026    0.03834    0.34216
  3 O    -1.43945    0.00032   -0.73237
  4 O     1.43961    0.00016   -0.73212
  5 O    -0.00187   -0.04685   -1.18090
  6 O    -0.00027    0.00373    1.07447
  7 Pd   -0.00273    0.01612    0.27655
  8 Pd   -0.00239    0.13039    0.56284
  9 O    -1.17709    0.00415    0.08133
 10 O     1.17733    0.00474    0.08080
 11 O    -0.01019   -0.02321   -0.46617
 12 O     0.00541   -0.03903   -0.08681
 13 Pd   -0.00101   -0.02229    0.00442
 14 Pd   -0.00466   -0.00952    0.00199
 15 O    -0.00563    0.01821    0.00363
 16 O     0.00456    0.02368    0.00819
 17 O    -0.00915   -0.01077    0.04414
 18 O    -0.00576    0.00046   -0.03208
 19 Pd   -0.01020   -0.06561   -0.00586
 20 Pd   -0.05797   -0.00702   -0.01999
 21 O     0.06309   -0.07422   -0.07592
 22 O    -0.03517   -0.07665   -0.08626
 23 O    -0.01037    0.00718    0.01962
 24 O     0.00035    0.00562    0.89755
 25 Pd   -0.00006   -0.01300   -0.18845
 26 Pd    0.00028   -0.00008    0.34481
 27 O    -1.44815    0.01345   -0.72822
 28 O     1.44845    0.01330   -0.72811
 29 O    -0.00108    0.00755   -1.22730
 30 O    -0.00029   -0.00074    1.12549
 31 Pd    0.00587   -0.03260    0.27195
 32 Pd   -0.00298   -0.03299    0.48049
 33 O    -1.19140   -0.02039    0.06063
 34 O     1.19227   -0.01976    0.05407
 35 O    -0.00527    0.01797   -0.48482
 36 O     0.01681    0.00603    0.04314
 37 Pd    0.02917    0.00468    0.05925
 38 Pd    0.00315   -0.00655    0.02294
 39 O     0.00430    0.03367    0.02121
 40 O    -0.03062   -0.00950    0.01344
 41 O     0.01268    0.18488   -0.03560
 42 O    -0.00170   -0.00273   -0.00874
 43 Pd    0.11531    0.05650   -0.07176
 44 Pd   -0.10451   -0.38154    1.01312
 45 O     0.01374    0.11771    0.06431
 46 O    -0.07548   -0.03685   -0.10868
 47 O    -0.13563   -0.06280    0.01225
 48 O    -0.00059    0.01695    0.91980
 49 Pd   -0.00020    0.01559   -0.18532
 50 Pd   -0.00009   -0.03800    0.34453
 51 O    -1.45080   -0.01391   -0.72906
 52 O     1.45095   -0.01365   -0.72898
 53 O    -0.00172    0.03777   -1.17761
 54 O     0.00122   -0.00370    1.07788
 55 Pd   -0.00344    0.01853    0.25682
 56 Pd    0.00037   -0.09297    0.41121
 57 O    -1.19796    0.01369    0.06850
 58 O     1.19929    0.01177    0.07002
 59 O    -0.00825   -0.00502   -0.44498
 60 O     0.00195    0.08248   -0.04448
 61 Pd    0.00531   -0.05417    0.03828
 62 Pd   -0.00256   -0.01414    0.01076
 63 O     0.00352   -0.00516   -0.00373
 64 O     0.00099    0.00112   -0.00150
 65 O    -0.00105   -0.00361    0.01825
 66 O    -0.00117    0.03881   -0.03027
 67 Pd    0.04258    0.00113    0.02216
 68 Pd   -0.04294   -0.17593    0.03660
 69 O    -0.00165   -0.13972    0.03525
 70 O    -0.02639   -0.02510   -0.03798
 71 O     0.00210    0.02052   -0.02029
 72 N     0.00765    0.04979    0.83760
 73 N     0.01974   -0.11559   -0.58676
 74 O     0.21251    0.40441   -0.54968
 75 H     0.07083    0.22012   -0.38256

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247515    1.617968   23.459615    ( 0.0000,  0.0000,  0.0000)
  73 N      3.242313    1.618308   24.546795    ( 0.0000,  0.0000,  0.0000)
  74 O      3.012226    4.623974   23.165731    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870146    4.400822   23.588063    ( 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  22:56:27  -2.73   +inf  -354.016701    4      1      
iter:   2  23:00:29  -1.43  -1.89  -416.497303    37     1      
iter:   3  23:04:30  -1.80  -1.21  -355.208744    37     1      
iter:   4  23:08:31  -2.31  -1.84  -352.935961    37     1      
iter:   5  23:12:32  -3.08  -2.15  -352.367924    4      1      
iter:   6  23:16:34  -3.41  -2.46  -352.213119    4      1      
iter:   7  23:20:35  -3.30  -2.73  -352.108287    4      1      
iter:   8  23:24:37  -3.42  -3.01  -352.087923    3      1      
iter:   9  23:28:38  -4.24  -3.09  -352.103762    3      1      
iter:  10  23:32:39  -4.57  -2.97  -352.089305    3      1      
iter:  11  23:36:41  -4.67  -3.16  -352.091435    3      1      
iter:  12  23:40:40  -4.80  -3.01  -352.078709    3      1      
iter:  13  23:44:39  -4.57  -3.34  -352.078915    3      1      
iter:  14  23:48:38  -4.29  -3.22  -352.072696    3      1      
iter:  15  23:52:37  -4.88  -3.72  -352.072021    3      1      
iter:  16  23:56:36  -5.25  -3.78  -352.070986    3      1      
iter:  17  00:00:35  -5.68  -3.72  -352.072219    3      1      
iter:  18  00:04:31  -5.51  -3.76  -352.072047    2      1      
iter:  19  00:08:29  -5.56  -3.92  -352.071763    2      1      
iter:  20  00:12:16  -5.71  -4.04  -352.071210    3      1      
iter:  21  00:16:12  -6.10  -4.37  -352.071619    2      1      
iter:  22  00:20:08  -6.26  -4.06  -352.071086    3      1      
iter:  23  00:24:00  -6.97  -4.58  -352.071108    2      1      
iter:  24  00:27:46  -7.16  -4.63  -352.071044    2      1      
iter:  25  00:31:34  -7.31  -4.56  -352.071074    2      1      
iter:  26  00:35:21  -7.33  -4.76  -352.071014    2      1      
iter:  27  00:39:09  -7.65  -4.66  -352.071199    2      1      

Converged after 27 iterations.

Dipole moment: (-55.091302, -37.464570, 0.055099) |e|*Ang

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

Kinetic:        +41.822030
Potential:     -251.889579
External:        +0.000000
XC:            -162.888808
Entropy (-ST):   -2.084327
Local:          +21.927322
--------------------------
Free energy:   -353.113363
Extrapolated:  -352.071199

Fermi level: -6.81740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85696    0.13281
  0   343     -6.84970    0.12890
  0   344     -6.80845    0.10614
  0   345     -6.76905    0.08476

  1   342     -6.82425    0.22983
  1   343     -6.80090    0.20393
  1   344     -6.78138    0.18263
  1   345     -6.77171    0.17232



Forces in eV/Ang:
  0 O     0.00022   -0.02231    0.92282
  1 Pd    0.00057   -0.00214   -0.18713
  2 Pd    0.00026    0.03829    0.34510
  3 O    -1.44017    0.00038   -0.73391
  4 O     1.44032    0.00022   -0.73366
  5 O    -0.00188   -0.04686   -1.18235
  6 O    -0.00028    0.00362    1.07673
  7 Pd   -0.00273    0.01623    0.27704
  8 Pd   -0.00239    0.13027    0.56271
  9 O    -1.17695    0.00424    0.08186
 10 O     1.17718    0.00484    0.08135
 11 O    -0.01020   -0.02321   -0.46674
 12 O     0.00552   -0.03956   -0.08503
 13 Pd   -0.00095   -0.02126    0.00012
 14 Pd   -0.00464   -0.00958   -0.00066
 15 O    -0.00626    0.01827    0.00250
 16 O     0.00517    0.02370    0.00683
 17 O    -0.00915   -0.01130    0.03597
 18 O    -0.00558    0.00100   -0.03096
 19 Pd   -0.01031   -0.06481    0.00050
 20 Pd   -0.05785   -0.00955   -0.01851
 21 O     0.05995   -0.06835   -0.06037
 22 O    -0.03215   -0.07094   -0.07093
 23 O    -0.01074    0.00678    0.02394
 24 O     0.00035    0.00561    0.89355
 25 Pd   -0.00004   -0.01301   -0.18904
 26 Pd    0.00028   -0.00015    0.34763
 27 O    -1.44885    0.01332   -0.72979
 28 O     1.44915    0.01317   -0.72968
 29 O    -0.00109    0.00738   -1.22891
 30 O    -0.00029   -0.00083    1.12807
 31 Pd    0.00586   -0.03276    0.27251
 32 Pd   -0.00298   -0.03260    0.48161
 33 O    -1.19125   -0.02047    0.06121
 34 O     1.19213   -0.01984    0.05467
 35 O    -0.00530    0.01783   -0.48501
 36 O     0.01691    0.00760    0.04200
 37 Pd    0.02878    0.00396    0.05539
 38 Pd    0.00314   -0.00634    0.02059
 39 O     0.00348    0.03328    0.01975
 40 O    -0.02975   -0.00986    0.01151
 41 O     0.01245    0.18610   -0.03440
 42 O    -0.00190   -0.00317   -0.00793
 43 Pd    0.11439    0.05537   -0.06659
 44 Pd   -0.09559   -0.38503    1.01686
 45 O     0.01384    0.11234    0.07384
 46 O    -0.07469   -0.04239   -0.09876
 47 O    -0.13572   -0.06522    0.01686
 48 O    -0.00059    0.01705    0.91599
 49 Pd   -0.00020    0.01564   -0.18596
 50 Pd   -0.00009   -0.03788    0.34741
 51 O    -1.45150   -0.01384   -0.73064
 52 O     1.45164   -0.01357   -0.73057
 53 O    -0.00170    0.03789   -1.17941
 54 O     0.00122   -0.00350    1.08034
 55 Pd   -0.00345    0.01855    0.25747
 56 Pd    0.00041   -0.09310    0.41196
 57 O    -1.19777    0.01366    0.06892
 58 O     1.19911    0.01174    0.07044
 59 O    -0.00821   -0.00488   -0.44535
 60 O     0.00185    0.08145   -0.04518
 61 Pd    0.00491   -0.05474    0.03517
 62 Pd   -0.00260   -0.01426    0.00840
 63 O     0.00269   -0.00489   -0.00474
 64 O     0.00182    0.00136   -0.00282
 65 O    -0.00136   -0.00365    0.01681
 66 O    -0.00093    0.03866   -0.02934
 67 Pd    0.04176    0.00206    0.02549
 68 Pd   -0.04293   -0.17562    0.04110
 69 O     0.00023   -0.13784    0.04363
 70 O    -0.02771   -0.02307   -0.02900
 71 O     0.00208    0.02299   -0.01583
 72 N     0.02641    0.05889   -2.26779
 73 N     0.00863   -0.10996    2.47407
 74 O     0.18529    0.41159   -0.54299
 75 H     0.09389    0.21978   -0.38045

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247430    1.617100   23.453181    ( 0.0000,  0.0000,  0.0000)
  73 N      3.241624    1.615932   24.554872    ( 0.0000,  0.0000,  0.0000)
  74 O      3.014238    4.623605   23.164674    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870067    4.398681   23.589245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:48:42  -3.07   +inf  -352.247391    4      1      
iter:   2  00:52:39  -2.90  -2.55  -354.711428    4      1      
iter:   3  00:56:36  -3.24  -1.84  -352.271769    3      1      
iter:   4  01:00:32  -3.80  -2.47  -352.128678    3      1      
iter:   5  01:04:28  -4.30  -2.86  -352.112416    3      1      
iter:   6  01:08:25  -4.68  -3.37  -352.108360    3      1      
iter:   7  01:12:20  -4.61  -3.02  -352.096357    3      1      
iter:   8  01:16:17  -5.35  -3.27  -352.098664    3      1      
iter:   9  01:20:13  -4.81  -3.19  -352.094467    3      1      
iter:  10  01:24:10  -4.33  -3.35  -352.089515    3      1      
iter:  11  01:28:06  -4.23  -3.60  -352.091079    3      1      
iter:  12  01:32:04  -5.29  -3.57  -352.089211    3      1      
iter:  13  01:35:59  -5.98  -3.76  -352.089789    2      1      
iter:  14  01:39:55  -5.75  -3.95  -352.089399    2      1      
iter:  15  01:43:51  -5.61  -3.97  -352.089670    2      1      
iter:  16  01:47:47  -5.77  -4.15  -352.089520    3      1      
iter:  17  01:51:39  -5.85  -4.27  -352.089389    3      1      
iter:  18  01:55:25  -6.13  -4.44  -352.089010    3      1      
iter:  19  01:59:12  -6.83  -4.22  -352.089417    2      1      
iter:  20  02:02:58  -6.90  -4.38  -352.089194    2      1      
iter:  21  02:06:43  -7.32  -4.63  -352.089241    2      1      
iter:  22  02:10:29  -7.45  -4.66  -352.089218    2      1      

Converged after 22 iterations.

Dipole moment: (-55.091165, -37.467786, 0.058553) |e|*Ang

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

Kinetic:        +39.693862
Potential:     -250.220972
External:        +0.000000
XC:            -162.436567
Entropy (-ST):   -2.084291
Local:          +21.916605
--------------------------
Free energy:   -353.131364
Extrapolated:  -352.089218

Fermi level: -6.81401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85354    0.13279
  0   343     -6.84623    0.12886
  0   344     -6.80480    0.10600
  0   345     -6.76478    0.08430

  1   342     -6.82085    0.22982
  1   343     -6.79752    0.20394
  1   344     -6.77814    0.18279
  1   345     -6.76838    0.17239



Forces in eV/Ang:
  0 O     0.00022   -0.02239    0.92451
  1 Pd    0.00054   -0.00189   -0.18591
  2 Pd    0.00025    0.03815    0.34630
  3 O    -1.43972    0.00052   -0.73272
  4 O     1.43987    0.00035   -0.73247
  5 O    -0.00185   -0.04686   -1.18281
  6 O    -0.00027    0.00352    1.07897
  7 Pd   -0.00274    0.01633    0.27833
  8 Pd   -0.00235    0.13012    0.56357
  9 O    -1.17689    0.00436    0.08227
 10 O     1.17712    0.00496    0.08180
 11 O    -0.01022   -0.02338   -0.46652
 12 O     0.00555   -0.03963   -0.08520
 13 Pd   -0.00098   -0.02092    0.00427
 14 Pd   -0.00465   -0.00970    0.00168
 15 O    -0.00586    0.01832    0.00357
 16 O     0.00478    0.02378    0.00793
 17 O    -0.00918   -0.01124    0.04078
 18 O    -0.00573    0.00066   -0.03222
 19 Pd   -0.01030   -0.06653   -0.01111
 20 Pd   -0.05808   -0.00725   -0.01968
 21 O     0.06193   -0.07162   -0.07540
 22 O    -0.03400   -0.07415   -0.08609
 23 O    -0.01048    0.00777    0.01771
 24 O     0.00034    0.00561    0.89506
 25 Pd   -0.00004   -0.01343   -0.18783
 26 Pd    0.00028   -0.00031    0.34863
 27 O    -1.44836    0.01307   -0.72867
 28 O     1.44866    0.01292   -0.72856
 29 O    -0.00111    0.00742   -1.22914
 30 O    -0.00027   -0.00102    1.13105
 31 Pd    0.00584   -0.03301    0.27385
 32 Pd   -0.00297   -0.03312    0.48230
 33 O    -1.19117   -0.02079    0.06171
 34 O     1.19205   -0.02016    0.05517
 35 O    -0.00528    0.01764   -0.48500
 36 O     0.01699    0.00656    0.04363
 37 Pd    0.02821    0.00282    0.05893
 38 Pd    0.00304   -0.00669    0.02252
 39 O     0.00413    0.03323    0.02117
 40 O    -0.03030   -0.00987    0.01300
 41 O     0.01199    0.18601   -0.03695
 42 O    -0.00216   -0.00311   -0.00885
 43 Pd    0.11543    0.05778   -0.07680
 44 Pd   -0.08760   -0.38548    0.99924
 45 O     0.01378    0.11574    0.06186
 46 O    -0.07538   -0.03869   -0.10974
 47 O    -0.13373   -0.06143    0.00872
 48 O    -0.00059    0.01713    0.91755
 49 Pd   -0.00020    0.01583   -0.18481
 50 Pd   -0.00010   -0.03757    0.34852
 51 O    -1.45094   -0.01372   -0.72965
 52 O     1.45109   -0.01346   -0.72957
 53 O    -0.00168    0.03786   -1.17958
 54 O     0.00122   -0.00319    1.08292
 55 Pd   -0.00347    0.01869    0.25880
 56 Pd    0.00046   -0.09242    0.41270
 57 O    -1.19764    0.01387    0.06950
 58 O     1.19898    0.01194    0.07102
 59 O    -0.00826   -0.00454   -0.44516
 60 O     0.00182    0.08287   -0.04428
 61 Pd    0.00438   -0.05456    0.03773
 62 Pd   -0.00252   -0.01379    0.01032
 63 O     0.00320   -0.00487   -0.00379
 64 O     0.00135    0.00129   -0.00173
 65 O    -0.00163   -0.00273    0.01981
 66 O    -0.00073    0.03900   -0.03000
 67 Pd    0.04193    0.00093    0.01865
 68 Pd   -0.04270   -0.17595    0.03258
 69 O    -0.00142   -0.14006    0.03630
 70 O    -0.02620   -0.02615   -0.03450
 71 O     0.00209    0.01872   -0.02335
 72 N     0.02053    0.06513    0.00964
 73 N     0.00867   -0.13392    0.18949
 74 O     0.13728    0.42582   -0.54718
 75 H     0.11632    0.20907   -0.37718

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247311    1.615981   23.454317    ( 0.0000,  0.0000,  0.0000)
  73 N      3.240657    1.612479   24.555775    ( 0.0000,  0.0000,  0.0000)
  74 O      3.016428    4.623206   23.163248    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870200    4.395647   23.590962    ( 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  02:19:58  -4.28   +inf  -352.088602    3      1      
iter:   2  02:23:53  -4.38  -3.38  -352.196841    3      1      
iter:   3  02:27:48  -4.59  -2.56  -352.090347    3      1      
iter:   4  02:31:43  -5.17  -3.37  -352.089985    3      1      
iter:   5  02:35:37  -6.08  -3.99  -352.089633    3      1      
iter:   6  02:39:33  -6.53  -4.25  -352.089421    2      1      
iter:   7  02:43:28  -6.73  -4.53  -352.089401    2      1      
iter:   8  02:47:23  -6.73  -4.64  -352.089452    2      1      
iter:   9  02:51:17  -6.65  -4.49  -352.089181    2      1      
iter:  10  02:55:13  -7.18  -4.48  -352.089257    2      1      
iter:  11  02:59:07  -7.49  -4.68  -352.089379    2      1      

Converged after 11 iterations.

Dipole moment: (-55.091777, -37.469452, 0.059804) |e|*Ang

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

Kinetic:        +39.567211
Potential:     -250.098855
External:        +0.000000
XC:            -162.434112
Entropy (-ST):   -2.084300
Local:          +21.918527
--------------------------
Free energy:   -353.131529
Extrapolated:  -352.089379

Fermi level: -6.81320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85271    0.13278
  0   343     -6.84549    0.12890
  0   344     -6.80402    0.10601
  0   345     -6.76419    0.08441

  1   342     -6.82010    0.22988
  1   343     -6.79675    0.20398
  1   344     -6.77728    0.18273
  1   345     -6.76750    0.17231



Forces in eV/Ang:
  0 O     0.00022   -0.02221    0.92357
  1 Pd    0.00052   -0.00206   -0.18689
  2 Pd    0.00025    0.03848    0.34501
  3 O    -1.43969    0.00038   -0.73350
  4 O     1.43983    0.00022   -0.73325
  5 O    -0.00180   -0.04679   -1.18267
  6 O    -0.00026    0.00395    1.07849
  7 Pd   -0.00273    0.01625    0.27761
  8 Pd   -0.00233    0.13073    0.56294
  9 O    -1.17694    0.00425    0.08191
 10 O     1.17717    0.00486    0.08146
 11 O    -0.01024   -0.02291   -0.46657
 12 O     0.00545   -0.03888   -0.08499
 13 Pd   -0.00089   -0.02152    0.00297
 14 Pd   -0.00470   -0.00934    0.00111
 15 O    -0.00609    0.01834    0.00322
 16 O     0.00499    0.02386    0.00764
 17 O    -0.00905   -0.01067    0.04007
 18 O    -0.00572    0.00074   -0.03161
 19 Pd   -0.01044   -0.06541   -0.00433
 20 Pd   -0.05767   -0.00675   -0.02067
 21 O     0.06205   -0.07075   -0.06851
 22 O    -0.03405   -0.07323   -0.07901
 23 O    -0.01062    0.00786    0.02135
 24 O     0.00032    0.00566    0.89449
 25 Pd   -0.00003   -0.01284   -0.18870
 26 Pd    0.00028   -0.00018    0.34766
 27 O    -1.44838    0.01354   -0.72926
 28 O     1.44868    0.01338   -0.72915
 29 O    -0.00109    0.00743   -1.22917
 30 O    -0.00026   -0.00086    1.12951
 31 Pd    0.00583   -0.03254    0.27304
 32 Pd   -0.00297   -0.03279    0.48158
 33 O    -1.19125   -0.02026    0.06125
 34 O     1.19215   -0.01963    0.05472
 35 O    -0.00529    0.01781   -0.48505
 36 O     0.01694    0.00684    0.04294
 37 Pd    0.02774    0.00353    0.05805
 38 Pd    0.00296   -0.00649    0.02218
 39 O     0.00391    0.03358    0.02080
 40 O    -0.03005   -0.00948    0.01271
 41 O     0.01175    0.18733   -0.03460
 42 O    -0.00206   -0.00305   -0.00869
 43 Pd    0.11505    0.05664   -0.07008
 44 Pd   -0.07236   -0.38838    0.99772
 45 O     0.01470    0.11354    0.06478
 46 O    -0.07685   -0.04127   -0.10485
 47 O    -0.13266   -0.06386    0.01503
 48 O    -0.00059    0.01688    0.91672
 49 Pd   -0.00021    0.01541   -0.18564
 50 Pd   -0.00010   -0.03802    0.34731
 51 O    -1.45101   -0.01406   -0.73014
 52 O     1.45115   -0.01379   -0.73006
 53 O    -0.00161    0.03774   -1.17955
 54 O     0.00122   -0.00379    1.08211
 55 Pd   -0.00348    0.01829    0.25796
 56 Pd    0.00052   -0.09323    0.41212
 57 O    -1.19778    0.01344    0.06901
 58 O     1.19914    0.01152    0.07055
 59 O    -0.00828   -0.00514   -0.44529
 60 O     0.00166    0.08221   -0.04455
 61 Pd    0.00378   -0.05516    0.03719
 62 Pd   -0.00250   -0.01429    0.00996
 63 O     0.00302   -0.00530   -0.00410
 64 O     0.00162    0.00075   -0.00196
 65 O    -0.00147   -0.00354    0.01866
 66 O    -0.00064    0.03875   -0.03005
 67 Pd    0.04133    0.00129    0.02367
 68 Pd   -0.04248   -0.17676    0.03706
 69 O    -0.00080   -0.13919    0.03879
 70 O    -0.02709   -0.02523   -0.03047
 71 O     0.00209    0.02098   -0.01853
 72 N     0.02222    0.09158   -0.06124
 73 N    -0.00177   -0.11640    0.28166
 74 O     0.13714    0.42447   -0.51226
 75 H     0.11347    0.20780   -0.39059

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247211    1.614962   23.451400    ( 0.0000,  0.0000,  0.0000)
  73 N      3.239535    1.608836   24.561016    ( 0.0000,  0.0000,  0.0000)
  74 O      3.018725    4.622804   23.161904    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870344    4.392377   23.592734    ( 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  03:59:47  -3.48   +inf  -352.200662    4      1      
iter:   2  04:03:41  -2.94  -2.59  -355.297936    4      1      
iter:   3  04:07:36  -3.30  -1.80  -352.127122    3      1      
iter:   4  04:11:29  -3.97  -2.83  -352.102236    3      1      
iter:   5  04:15:23  -4.39  -3.03  -352.096952    3      1      
iter:   6  04:19:16  -4.99  -3.53  -352.092185    3      1      
iter:   7  04:23:07  -4.94  -3.30  -352.087334    3      1      
iter:   8  04:27:02  -5.66  -3.50  -352.088500    3      1      
iter:   9  04:30:55  -5.11  -3.45  -352.086793    3      1      
iter:  10  04:34:48  -4.68  -3.61  -352.085933    3      1      
iter:  11  04:38:42  -4.94  -4.02  -352.086748    3      1      
iter:  12  04:42:34  -5.99  -3.89  -352.085885    3      1      
iter:  13  04:46:29  -6.23  -4.00  -352.086474    2      1      
iter:  14  04:50:20  -6.26  -4.06  -352.086168    2      1      
iter:  15  04:54:14  -6.25  -4.38  -352.086236    2      1      
iter:  16  04:58:06  -6.25  -4.51  -352.086054    2      1      
iter:  17  05:02:00  -6.67  -4.25  -352.086182    2      1      
iter:  18  05:05:42  -6.90  -4.57  -352.086076    2      1      
iter:  19  05:09:27  -7.21  -4.58  -352.086556    2      1      
iter:  20  05:13:09  -7.08  -4.17  -352.086096    3      1      
iter:  21  05:16:54  -7.22  -4.69  -352.086105    2      1      
iter:  22  05:20:37  -7.51  -4.82  -352.086049    2      1      

Converged after 22 iterations.

Dipole moment: (-55.091823, -37.472437, 0.062508) |e|*Ang

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

Kinetic:        +38.375200
Potential:     -249.154140
External:        +0.000000
XC:            -162.181965
Entropy (-ST):   -2.084444
Local:          +21.917079
--------------------------
Free energy:   -353.128271
Extrapolated:  -352.086049

Fermi level: -6.81016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.84962    0.13275
  0   343     -6.84232    0.12882
  0   344     -6.80061    0.10581
  0   345     -6.76064    0.08415

  1   342     -6.81696    0.22977
  1   343     -6.79350    0.20375
  1   344     -6.77444    0.18295
  1   345     -6.76467    0.17253



Forces in eV/Ang:
  0 O     0.00022   -0.02232    0.92439
  1 Pd    0.00049   -0.00207   -0.18590
  2 Pd    0.00025    0.03835    0.34576
  3 O    -1.43928    0.00039   -0.73303
  4 O     1.43942    0.00022   -0.73277
  5 O    -0.00179   -0.04686   -1.18313
  6 O    -0.00026    0.00377    1.08240
  7 Pd   -0.00273    0.01617    0.28000
  8 Pd   -0.00229    0.13050    0.56484
  9 O    -1.17686    0.00424    0.08251
 10 O     1.17709    0.00484    0.08210
 11 O    -0.01025   -0.02319   -0.46623
 12 O     0.00554   -0.03943   -0.08451
 13 Pd   -0.00087   -0.02165    0.00496
 14 Pd   -0.00469   -0.00949    0.00201
 15 O    -0.00592    0.01830    0.00359
 16 O     0.00480    0.02379    0.00791
 17 O    -0.00904   -0.01104    0.04203
 18 O    -0.00577    0.00065   -0.03270
 19 Pd   -0.01045   -0.06625   -0.00879
 20 Pd   -0.05796   -0.00589   -0.02314
 21 O     0.06227   -0.07244   -0.07455
 22 O    -0.03417   -0.07485   -0.08517
 23 O    -0.01055    0.00761    0.01838
 24 O     0.00032    0.00569    0.89522
 25 Pd   -0.00002   -0.01296   -0.18777
 26 Pd    0.00028   -0.00015    0.34835
 27 O    -1.44797    0.01339   -0.72885
 28 O     1.44827    0.01323   -0.72874
 29 O    -0.00112    0.00743   -1.22967
 30 O    -0.00026   -0.00085    1.13362
 31 Pd    0.00581   -0.03265    0.27538
 32 Pd   -0.00294   -0.03282    0.48339
 33 O    -1.19119   -0.02044    0.06193
 34 O     1.19210   -0.01982    0.05541
 35 O    -0.00529    0.01784   -0.48494
 36 O     0.01710    0.00676    0.04428
 37 Pd    0.02695    0.00313    0.05941
 38 Pd    0.00295   -0.00653    0.02299
 39 O     0.00418    0.03335    0.02132
 40 O    -0.03019   -0.00969    0.01322
 41 O     0.01134    0.18819   -0.03703
 42 O    -0.00230   -0.00288   -0.00977
 43 Pd    0.11545    0.05768   -0.07462
 44 Pd   -0.06127   -0.39206    0.98770
 45 O     0.01416    0.11470    0.06110
 46 O    -0.07635   -0.03986   -0.10840
 47 O    -0.13172   -0.06228    0.01079
 48 O    -0.00058    0.01696    0.91752
 49 Pd   -0.00021    0.01556   -0.18467
 50 Pd   -0.00010   -0.03793    0.34809
 51 O    -1.45061   -0.01391   -0.72974
 52 O     1.45076   -0.01364   -0.72967
 53 O    -0.00159    0.03778   -1.17998
 54 O     0.00123   -0.00361    1.08593
 55 Pd   -0.00350    0.01849    0.26034
 56 Pd    0.00059   -0.09292    0.41399
 57 O    -1.19771    0.01363    0.06968
 58 O     1.19908    0.01172    0.07123
 59 O    -0.00834   -0.00492   -0.44491
 60 O     0.00167    0.08335   -0.04404
 61 Pd    0.00298   -0.05540    0.03855
 62 Pd   -0.00245   -0.01405    0.01075
 63 O     0.00324   -0.00504   -0.00366
 64 O     0.00145    0.00099   -0.00157
 65 O    -0.00202   -0.00260    0.02163
 66 O    -0.00038    0.03870   -0.03066
 67 Pd    0.04114    0.00127    0.02064
 68 Pd   -0.04226   -0.17694    0.03362
 69 O    -0.00146   -0.13913    0.03494
 70 O    -0.02631   -0.02608   -0.03304
 71 O     0.00208    0.01961   -0.02187
 72 N     0.00724    0.07082    1.10350
 73 N    -0.01026   -0.12013   -0.89293
 74 O     0.12299    0.42706   -0.49458
 75 H     0.11332    0.21451   -0.40838

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.246941    1.613681   23.452957    ( 0.0000,  0.0000,  0.0000)
  73 N      3.238112    1.604740   24.562073    ( 0.0000,  0.0000,  0.0000)
  74 O      3.021098    4.622493   23.160637    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870476    4.388894   23.594370    ( 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  05:29:06  -4.03   +inf  -352.191754    3      1      
iter:   2  05:32:59  -2.83  -2.55  -356.636813    4      1      
iter:   3  05:36:54  -3.30  -1.74  -352.210448    4      1      
iter:   4  05:40:45  -3.57  -2.52  -352.091801    4      1      
iter:   5  05:44:39  -4.48  -3.47  -352.088613    3      1      
iter:   6  05:48:29  -4.99  -3.73  -352.087231    3      1      
iter:   7  05:52:22  -5.30  -3.77  -352.086907    2      1      
iter:   8  05:56:16  -5.88  -4.20  -352.086690    2      1      
iter:   9  06:00:06  -6.39  -4.37  -352.086699    2      1      
iter:  10  06:03:59  -6.58  -4.42  -352.086610    2      1      
iter:  11  06:07:49  -6.74  -4.63  -352.086553    2      1      
iter:  12  06:11:37  -6.81  -4.55  -352.086425    2      1      
iter:  13  06:15:23  -7.20  -4.45  -352.086763    2      1      
iter:  14  06:19:16  -7.27  -4.33  -352.086539    2      1      
iter:  15  06:23:07  -7.38  -4.91  -352.086512    2      1      
iter:  16  06:26:59  -7.80  -4.84  -352.086520    2      1      

Converged after 16 iterations.

Dipole moment: (-55.092384, -37.474017, 0.063403) |e|*Ang

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

Kinetic:        +38.293078
Potential:     -249.069346
External:        +0.000000
XC:            -162.185952
Entropy (-ST):   -2.084422
Local:          +21.917911
--------------------------
Free energy:   -353.128731
Extrapolated:  -352.086520

Fermi level: -6.81009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.84956    0.13276
  0   343     -6.84236    0.12888
  0   344     -6.80061    0.10585
  0   345     -6.76088    0.08431

  1   342     -6.81702    0.22992
  1   343     -6.79354    0.20387
  1   344     -6.77426    0.18283
  1   345     -6.76443    0.17235



Forces in eV/Ang:
  0 O     0.00022   -0.02221    0.92288
  1 Pd    0.00046   -0.00195   -0.18719
  2 Pd    0.00024    0.03852    0.34370
  3 O    -1.43927    0.00046   -0.73381
  4 O     1.43941    0.00029   -0.73355
  5 O    -0.00172   -0.04689   -1.18308
  6 O    -0.00025    0.00395    1.08048
  7 Pd   -0.00273    0.01631    0.27791
  8 Pd   -0.00228    0.13078    0.56309
  9 O    -1.17685    0.00434    0.08188
 10 O     1.17709    0.00496    0.08148
 11 O    -0.01028   -0.02297   -0.46631
 12 O     0.00545   -0.03870   -0.08497
 13 Pd   -0.00080   -0.02173    0.00340
 14 Pd   -0.00468   -0.00930    0.00153
 15 O    -0.00620    0.01837    0.00323
 16 O     0.00505    0.02386    0.00767
 17 O    -0.00909   -0.01051    0.04066
 18 O    -0.00572    0.00086   -0.03203
 19 Pd   -0.01061   -0.06550   -0.00489
 20 Pd   -0.05776   -0.00548   -0.02273
 21 O     0.06237   -0.07167   -0.06910
 22 O    -0.03420   -0.07386   -0.07970
 23 O    -0.01069    0.00822    0.02027
 24 O     0.00030    0.00564    0.89372
 25 Pd   -0.00000   -0.01285   -0.18901
 26 Pd    0.00028   -0.00026    0.34633
 27 O    -1.44798    0.01343   -0.72955
 28 O     1.44828    0.01327   -0.72944
 29 O    -0.00109    0.00740   -1.22963
 30 O    -0.00025   -0.00095    1.13146
 31 Pd    0.00579   -0.03263    0.27324
 32 Pd   -0.00295   -0.03281    0.48184
 33 O    -1.19115   -0.02040    0.06123
 34 O     1.19208   -0.01979    0.05471
 35 O    -0.00529    0.01772   -0.48485
 36 O     0.01699    0.00685    0.04301
 37 Pd    0.02634    0.00306    0.05821
 38 Pd    0.00295   -0.00651    0.02275
 39 O     0.00403    0.03338    0.02076
 40 O    -0.02993   -0.00967    0.01281
 41 O     0.01180    0.18932   -0.03355
 42 O    -0.00220   -0.00301   -0.00917
 43 Pd    0.11567    0.05690   -0.07057
 44 Pd   -0.04694   -0.39471    0.98358
 45 O     0.01555    0.11224    0.06137
 46 O    -0.07822   -0.04207   -0.10509
 47 O    -0.13057   -0.06393    0.01442
 48 O    -0.00058    0.01690    0.91598
 49 Pd   -0.00022    0.01535   -0.18595
 50 Pd   -0.00011   -0.03800    0.34598
 51 O    -1.45062   -0.01403   -0.73047
 52 O     1.45076   -0.01376   -0.73039
 53 O    -0.00151    0.03780   -1.17990
 54 O     0.00123   -0.00369    1.08427
 55 Pd   -0.00352    0.01831    0.25823
 56 Pd    0.00066   -0.09311    0.41244
 57 O    -1.19768    0.01348    0.06897
 58 O     1.19905    0.01157    0.07052
 59 O    -0.00835   -0.00501   -0.44498
 60 O     0.00151    0.08261   -0.04480
 61 Pd    0.00228   -0.05576    0.03747
 62 Pd   -0.00245   -0.01422    0.01056
 63 O     0.00304   -0.00517   -0.00405
 64 O     0.00174    0.00080   -0.00187
 65 O    -0.00170   -0.00324    0.01999
 66 O    -0.00041    0.03856   -0.03049
 67 Pd    0.04056    0.00162    0.02381
 68 Pd   -0.04199   -0.17765    0.03707
 69 O    -0.00033   -0.13793    0.03729
 70 O    -0.02729   -0.02549   -0.02879
 71 O     0.00209    0.02051   -0.01909
 72 N     0.01112    0.09794    1.01291
 73 N    -0.00277   -0.07481   -0.79847
 74 O     0.11914    0.43142   -0.46036
 75 H     0.11432    0.21482   -0.42068

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.246661    1.612633   23.454163    ( 0.0000,  0.0000,  0.0000)
  73 N      3.236636    1.600780   24.563808    ( 0.0000,  0.0000,  0.0000)
  74 O      3.023433    4.622288   23.159729    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870647    4.385097   23.595988    ( 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  07:00:18  -4.14   +inf  -352.114113    3      1      
iter:   2  07:04:14  -3.44  -2.87  -353.271531    2      1      
iter:   3  07:08:04  -3.80  -1.99  -352.088490    3      1      
iter:   4  07:11:58  -4.47  -3.33  -352.087371    3      1      
iter:   5  07:15:51  -5.15  -3.87  -352.086307    3      1      
iter:   6  07:19:42  -5.70  -4.08  -352.085854    3      1      
iter:   7  07:23:36  -5.94  -4.22  -352.085646    3      1      
iter:   8  07:27:24  -6.50  -4.55  -352.085609    2      1      
iter:   9  07:31:18  -6.58  -4.38  -352.085563    3      1      
iter:  10  07:35:08  -6.58  -4.57  -352.085773    2      1      
iter:  11  07:39:01  -7.06  -4.55  -352.085631    2      1      
iter:  12  07:42:51  -7.60  -4.77  -352.085591    2      1      

Converged after 12 iterations.

Dipole moment: (-55.092897, -37.476207, 0.063827) |e|*Ang

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

Kinetic:        +38.129926
Potential:     -248.925398
External:        +0.000000
XC:            -162.161454
Entropy (-ST):   -2.084570
Local:          +21.913620
--------------------------
Free energy:   -353.127876
Extrapolated:  -352.085591

Fermi level: -6.80984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.84929    0.13275
  0   343     -6.84207    0.12886
  0   344     -6.80024    0.10578
  0   345     -6.76074    0.08437

  1   342     -6.81680    0.22995
  1   343     -6.79328    0.20386
  1   344     -6.77401    0.18283
  1   345     -6.76414    0.17231



Forces in eV/Ang:
  0 O     0.00023   -0.02236    0.92266
  1 Pd    0.00043   -0.00206   -0.18770
  2 Pd    0.00023    0.03831    0.34321
  3 O    -1.43920    0.00040   -0.73419
  4 O     1.43933    0.00023   -0.73393
  5 O    -0.00174   -0.04691   -1.18350
  6 O    -0.00026    0.00368    1.08019
  7 Pd   -0.00273    0.01620    0.27778
  8 Pd   -0.00227    0.13049    0.56263
  9 O    -1.17662    0.00427    0.08123
 10 O     1.17685    0.00488    0.08087
 11 O    -0.01027   -0.02327   -0.46719
 12 O     0.00559   -0.03898   -0.08505
 13 Pd   -0.00077   -0.02161    0.00300
 14 Pd   -0.00472   -0.00956    0.00179
 15 O    -0.00605    0.01833    0.00255
 16 O     0.00489    0.02385    0.00694
 17 O    -0.00892   -0.01069    0.03999
 18 O    -0.00579    0.00069   -0.03272
 19 Pd   -0.01080   -0.06537   -0.00089
 20 Pd   -0.05752   -0.00517   -0.01970
 21 O     0.06180   -0.07024   -0.06667
 22 O    -0.03349   -0.07249   -0.07734
 23 O    -0.01090    0.00785    0.02504
 24 O     0.00030    0.00569    0.89338
 25 Pd    0.00001   -0.01300   -0.18964
 26 Pd    0.00028   -0.00019    0.34576
 27 O    -1.44788    0.01328   -0.73004
 28 O     1.44817    0.01312   -0.72993
 29 O    -0.00109    0.00740   -1.22999
 30 O    -0.00024   -0.00085    1.13160
 31 Pd    0.00576   -0.03278    0.27322
 32 Pd   -0.00294   -0.03259    0.48171
 33 O    -1.19089   -0.02054    0.06061
 34 O     1.19183   -0.01992    0.05410
 35 O    -0.00531    0.01783   -0.48573
 36 O     0.01704    0.00707    0.04282
 37 Pd    0.02580    0.00248    0.05812
 38 Pd    0.00284   -0.00635    0.02308
 39 O     0.00425    0.03322    0.02038
 40 O    -0.03002   -0.00976    0.01236
 41 O     0.00972    0.19038   -0.03377
 42 O    -0.00234   -0.00275   -0.01018
 43 Pd    0.11525    0.05686   -0.06696
 44 Pd   -0.03384   -0.39914    0.98745
 45 O     0.01479    0.11056    0.06326
 46 O    -0.07797   -0.04446   -0.10214
 47 O    -0.12990   -0.06442    0.01738
 48 O    -0.00058    0.01699    0.91576
 49 Pd   -0.00023    0.01562   -0.18654
 50 Pd   -0.00011   -0.03785    0.34552
 51 O    -1.45052   -0.01382   -0.73091
 52 O     1.45066   -0.01354   -0.73083
 53 O    -0.00152    0.03778   -1.18027
 54 O     0.00123   -0.00352    1.08386
 55 Pd   -0.00353    0.01855    0.25821
 56 Pd    0.00073   -0.09294    0.41221
 57 O    -1.19744    0.01369    0.06835
 58 O     1.19881    0.01178    0.06992
 59 O    -0.00834   -0.00481   -0.44578
 60 O     0.00161    0.08319   -0.04512
 61 Pd    0.00164   -0.05577    0.03738
 62 Pd   -0.00241   -0.01409    0.01073
 63 O     0.00322   -0.00500   -0.00449
 64 O     0.00168    0.00084   -0.00228
 65 O    -0.00200   -0.00298    0.02073
 66 O    -0.00034    0.03842   -0.03123
 67 Pd    0.03985    0.00193    0.02579
 68 Pd   -0.04174   -0.17739    0.04217
 69 O     0.00012   -0.13722    0.03739
 70 O    -0.02775   -0.02480   -0.02702
 71 O     0.00200    0.02130   -0.01607
 72 N     0.00383    0.07901    1.06579
 73 N     0.00000   -0.08798   -0.88367
 74 O     0.10937    0.40661   -0.45053
 75 H     0.11532    0.20607   -0.42945

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.246242    1.611419   23.456383    ( 0.0000,  0.0000,  0.0000)
  73 N      3.235150    1.596464   24.564264    ( 0.0000,  0.0000,  0.0000)
  74 O      3.025414    4.621905   23.158935    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870881    4.381150   23.597360    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:23:21  -4.06   +inf  -352.112447    3      1      
iter:   2  08:27:17  -3.46  -2.87  -353.201610    3      1      
iter:   3  08:31:11  -3.80  -2.00  -352.091003    3      1      
iter:   4  08:34:59  -4.30  -3.17  -352.088765    3      1      
iter:   5  08:38:53  -5.01  -3.68  -352.087596    3      1      
iter:   6  08:42:45  -5.59  -3.97  -352.087224    2      1      
iter:   7  08:46:32  -5.77  -4.17  -352.087337    2      1      
iter:   8  08:50:26  -5.84  -3.95  -352.086474    3      1      
iter:   9  08:54:08  -6.70  -4.52  -352.086584    2      1      
iter:  10  08:58:03  -6.47  -4.64  -352.086550    2      1      
iter:  11  09:01:50  -7.10  -4.62  -352.086642    2      1      
iter:  12  09:05:31  -7.01  -4.57  -352.086458    2      1      
iter:  13  09:09:26  -7.42  -4.45  -352.086605    2      1      

Converged after 13 iterations.

Dipole moment: (-55.092965, -37.476154, 0.063676) |e|*Ang

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

Kinetic:        +38.564947
Potential:     -249.300273
External:        +0.000000
XC:            -162.227469
Entropy (-ST):   -2.084391
Local:          +21.918385
--------------------------
Free energy:   -353.128801
Extrapolated:  -352.086605

Fermi level: -6.80990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.84942    0.13279
  0   343     -6.84231    0.12896
  0   344     -6.80041    0.10584
  0   345     -6.76117    0.08456

  1   342     -6.81688    0.22997
  1   343     -6.79330    0.20382
  1   344     -6.77401    0.18277
  1   345     -6.76419    0.17230



Forces in eV/Ang:
  0 O     0.00023   -0.02229    0.92433
  1 Pd    0.00041   -0.00203   -0.18727
  2 Pd    0.00023    0.03837    0.34335
  3 O    -1.43954    0.00045   -0.73363
  4 O     1.43967    0.00028   -0.73336
  5 O    -0.00171   -0.04688   -1.18292
  6 O    -0.00025    0.00385    1.07654
  7 Pd   -0.00272    0.01627    0.27739
  8 Pd   -0.00226    0.13064    0.56247
  9 O    -1.17719    0.00430    0.08132
 10 O     1.17742    0.00492    0.08097
 11 O    -0.01029   -0.02313   -0.46729
 12 O     0.00553   -0.03828   -0.08464
 13 Pd   -0.00068   -0.02143    0.00132
 14 Pd   -0.00471   -0.00943    0.00018
 15 O    -0.00626    0.01837    0.00225
 16 O     0.00506    0.02388    0.00666
 17 O    -0.00912   -0.01034    0.03772
 18 O    -0.00576    0.00103   -0.03202
 19 Pd   -0.01078   -0.06595   -0.00630
 20 Pd   -0.05773   -0.00630   -0.02533
 21 O     0.06182   -0.07063   -0.07047
 22 O    -0.03373   -0.07298   -0.08121
 23 O    -0.01109    0.00837    0.01741
 24 O     0.00030    0.00565    0.89511
 25 Pd    0.00002   -0.01293   -0.18917
 26 Pd    0.00028   -0.00022    0.34591
 27 O    -1.44819    0.01337   -0.72943
 28 O     1.44848    0.01321   -0.72933
 29 O    -0.00110    0.00732   -1.22984
 30 O    -0.00023   -0.00091    1.12774
 31 Pd    0.00575   -0.03279    0.27276
 32 Pd   -0.00294   -0.03251    0.48177
 33 O    -1.19140   -0.02054    0.06068
 34 O     1.19235   -0.01993    0.05418
 35 O    -0.00531    0.01777   -0.48573
 36 O     0.01704    0.00780    0.04139
 37 Pd    0.02520    0.00172    0.05602
 38 Pd    0.00287   -0.00637    0.02163
 39 O     0.00414    0.03320    0.01993
 40 O    -0.02980   -0.00980    0.01190
 41 O     0.01040    0.19142   -0.03261
 42 O    -0.00232   -0.00304   -0.00940
 43 Pd    0.11523    0.05777   -0.07236
 44 Pd   -0.02359   -0.40161    0.97941
 45 O     0.01517    0.11118    0.06074
 46 O    -0.07824   -0.04365   -0.10579
 47 O    -0.12988   -0.06359    0.01347
 48 O    -0.00058    0.01695    0.91742
 49 Pd   -0.00023    0.01554   -0.18609
 50 Pd   -0.00011   -0.03789    0.34564
 51 O    -1.45084   -0.01396   -0.73034
 52 O     1.45098   -0.01369   -0.73026
 53 O    -0.00147    0.03780   -1.18003
 54 O     0.00123   -0.00362    1.08026
 55 Pd   -0.00354    0.01850    0.25773
 56 Pd    0.00078   -0.09307    0.41216
 57 O    -1.19799    0.01365    0.06838
 58 O     1.19937    0.01175    0.06996
 59 O    -0.00835   -0.00488   -0.44593
 60 O     0.00146    0.08197   -0.04572
 61 Pd    0.00101   -0.05566    0.03544
 62 Pd   -0.00243   -0.01417    0.00931
 63 O     0.00299   -0.00502   -0.00499
 64 O     0.00190    0.00080   -0.00276
 65 O    -0.00183   -0.00310    0.01925
 66 O    -0.00037    0.03831   -0.03041
 67 Pd    0.03924    0.00182    0.02424
 68 Pd   -0.04153   -0.17788    0.03633
 69 O     0.00020   -0.13781    0.03512
 70 O    -0.02751   -0.02613   -0.02806
 71 O     0.00200    0.01988   -0.02049
 72 N     0.00644    0.08421    0.85604
 73 N     0.01389   -0.07591   -0.65866
 74 O     0.11257    0.41738   -0.42731
 75 H     0.10582    0.21493   -0.44849

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.245758    1.610227   23.459043    ( 0.0000,  0.0000,  0.0000)
  73 N      3.233776    1.592028   24.564530    ( 0.0000,  0.0000,  0.0000)
  74 O      3.027098    4.621570   23.158669    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870966    4.377167   23.598524    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:44:55  -4.03   +inf  -352.098219    3      1      
iter:   2  09:48:54  -3.48  -2.90  -353.099587    3      1      
iter:   3  09:52:47  -3.78  -2.07  -352.095598    3      1      
iter:   4  09:56:27  -4.39  -3.11  -352.089216    3      1      
iter:   5  10:00:24  -5.29  -3.83  -352.088817    3      1      
iter:   6  10:04:18  -5.64  -3.76  -352.087886    2      1      
iter:   7  10:08:12  -5.93  -4.00  -352.087901    2      1      
iter:   8  10:11:55  -5.90  -3.89  -352.087163    3      1      
iter:   9  10:15:53  -5.92  -4.50  -352.087076    3      1      
iter:  10  10:19:50  -5.98  -4.34  -352.087025    3      1      
iter:  11  10:23:36  -6.80  -4.52  -352.087153    2      1      
iter:  12  10:27:35  -6.87  -4.65  -352.087027    2      1      
iter:  13  10:31:30  -7.04  -4.48  -352.087244    2      1      
iter:  14  10:35:16  -7.05  -4.66  -352.087182    2      1      
iter:  15  10:39:13  -7.23  -4.94  -352.087187    2      1      
iter:  16  10:43:06  -7.64  -5.04  -352.087221    2      1      

Converged after 16 iterations.

Dipole moment: (-55.093406, -37.478309, 0.063461) |e|*Ang

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

Kinetic:        +38.844875
Potential:     -249.517769
External:        +0.000000
XC:            -162.291154
Entropy (-ST):   -2.084432
Local:          +21.919044
--------------------------
Free energy:   -353.129437
Extrapolated:  -352.087221

Fermi level: -6.81049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85005    0.13281
  0   343     -6.84304    0.12903
  0   344     -6.80106    0.10587
  0   345     -6.76219    0.08478

  1   342     -6.81747    0.22996
  1   343     -6.79382    0.20374
  1   344     -6.77452    0.18268
  1   345     -6.76477    0.17228



Forces in eV/Ang:
  0 O     0.00023   -0.02226    0.92323
  1 Pd    0.00039   -0.00198   -0.18765
  2 Pd    0.00023    0.03853    0.34375
  3 O    -1.43978    0.00051   -0.73388
  4 O     1.43990    0.00033   -0.73361
  5 O    -0.00170   -0.04691   -1.18227
  6 O    -0.00025    0.00400    1.07709
  7 Pd   -0.00272    0.01635    0.27721
  8 Pd   -0.00225    0.13093    0.56201
  9 O    -1.17692    0.00439    0.08184
 10 O     1.17715    0.00501    0.08149
 11 O    -0.01031   -0.02291   -0.46681
 12 O     0.00556   -0.03785   -0.08344
 13 Pd   -0.00063   -0.02081    0.00080
 14 Pd   -0.00472   -0.00934   -0.00005
 15 O    -0.00621    0.01842    0.00251
 16 O     0.00501    0.02395    0.00689
 17 O    -0.00898   -0.01011    0.03534
 18 O    -0.00563    0.00127   -0.03094
 19 Pd   -0.01075   -0.06544   -0.00007
 20 Pd   -0.05827   -0.00656   -0.01862
 21 O     0.06139   -0.06875   -0.06340
 22 O    -0.03337   -0.07085   -0.07393
 23 O    -0.01098    0.00771    0.02296
 24 O     0.00029    0.00562    0.89401
 25 Pd    0.00003   -0.01276   -0.18940
 26 Pd    0.00027   -0.00031    0.34637
 27 O    -1.44849    0.01342   -0.72958
 28 O     1.44878    0.01327   -0.72948
 29 O    -0.00110    0.00729   -1.22896
 30 O    -0.00024   -0.00101    1.12817
 31 Pd    0.00573   -0.03266    0.27258
 32 Pd   -0.00293   -0.03250    0.48168
 33 O    -1.19118   -0.02041    0.06120
 34 O     1.19215   -0.01981    0.05468
 35 O    -0.00533    0.01766   -0.48514
 36 O     0.01701    0.00754    0.04235
 37 Pd    0.02478    0.00086    0.05583
 38 Pd    0.00287   -0.00633    0.02116
 39 O     0.00419    0.03322    0.02011
 40 O    -0.02983   -0.00978    0.01188
 41 O     0.01094    0.19253   -0.03118
 42 O    -0.00221   -0.00312   -0.00851
 43 Pd    0.11558    0.05758   -0.06756
 44 Pd   -0.01527   -0.40627    0.97949
 45 O     0.01508    0.10842    0.06525
 46 O    -0.07797   -0.04595   -0.10059
 47 O    -0.12967   -0.06496    0.01653
 48 O    -0.00057    0.01696    0.91623
 49 Pd   -0.00024    0.01533   -0.18639
 50 Pd   -0.00012   -0.03797    0.34595
 51 O    -1.45112   -0.01407   -0.73052
 52 O     1.45126   -0.01380   -0.73044
 53 O    -0.00143    0.03784   -1.17930
 54 O     0.00124   -0.00368    1.08101
 55 Pd   -0.00355    0.01828    0.25760
 56 Pd    0.00083   -0.09330    0.41217
 57 O    -1.19774    0.01343    0.06885
 58 O     1.19913    0.01153    0.07041
 59 O    -0.00835   -0.00499   -0.44538
 60 O     0.00135    0.08188   -0.04468
 61 Pd    0.00052   -0.05605    0.03518
 62 Pd   -0.00246   -0.01426    0.00903
 63 O     0.00299   -0.00511   -0.00465
 64 O     0.00192    0.00065   -0.00250
 65 O    -0.00178   -0.00337    0.01779
 66 O    -0.00049    0.03810   -0.02954
 67 Pd    0.03879    0.00203    0.02700
 68 Pd   -0.04135   -0.17765    0.04355
 69 O     0.00155   -0.13599    0.03791
 70 O    -0.02845   -0.02556   -0.02415
 71 O     0.00207    0.02160   -0.01655
 72 N     0.01336    0.07668    0.50229
 73 N     0.01850   -0.08303   -0.30690
 74 O     0.11559    0.42062   -0.40196
 75 H     0.10550    0.22364   -0.45943

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.245299    1.609027   23.461860    ( 0.0000,  0.0000,  0.0000)
  73 N      3.232485    1.587405   24.564836    ( 0.0000,  0.0000,  0.0000)
  74 O      3.028507    4.621314   23.158984    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870977    4.373241   23.599559    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:04:35  -3.90   +inf  -352.214078    3      1      
iter:   2  11:08:19  -2.61  -2.45  -358.501681    3      1      
iter:   3  11:12:09  -3.02  -1.70  -352.262148    4      1      
iter:   4  11:16:08  -3.48  -2.48  -352.097333    4      1      
iter:   5  11:20:02  -4.41  -3.37  -352.096259    3      1      
iter:   6  11:23:56  -4.70  -3.27  -352.089933    3      1      
iter:   7  11:27:33  -5.04  -3.62  -352.087555    3      1      
iter:   8  11:31:36  -5.68  -3.90  -352.087314    3      1      
iter:   9  11:35:30  -5.89  -4.08  -352.087405    3      1      
iter:  10  11:39:24  -5.82  -4.06  -352.086719    3      1      
iter:  11  11:43:10  -6.15  -4.47  -352.086911    3      1      
iter:  12  11:47:04  -6.44  -4.42  -352.086683    2      1      
iter:  13  11:51:02  -6.94  -4.45  -352.086867    2      1      
iter:  14  11:54:56  -7.04  -4.69  -352.086714    2      1      
iter:  15  11:58:37  -7.33  -4.47  -352.086904    2      1      
iter:  16  12:02:32  -7.44  -4.69  -352.086854    2      1      

Converged after 16 iterations.

Dipole moment: (-55.093415, -37.479413, 0.062490) |e|*Ang

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

Kinetic:        +39.302214
Potential:     -249.896203
External:        +0.000000
XC:            -162.370645
Entropy (-ST):   -2.084635
Local:          +21.920098
--------------------------
Free energy:   -353.129171
Extrapolated:  -352.086854

Fermi level: -6.81072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85027    0.13280
  0   343     -6.84313    0.12896
  0   344     -6.80112    0.10579
  0   345     -6.76269    0.08493

  1   342     -6.81761    0.22987
  1   343     -6.79391    0.20359
  1   344     -6.77482    0.18277
  1   345     -6.76510    0.17240



Forces in eV/Ang:
  0 O     0.00023   -0.02213    0.92400
  1 Pd    0.00038   -0.00180   -0.18682
  2 Pd    0.00022    0.03878    0.34414
  3 O    -1.43941    0.00066   -0.73388
  4 O     1.43954    0.00048   -0.73361
  5 O    -0.00168   -0.04689   -1.18236
  6 O    -0.00025    0.00433    1.07944
  7 Pd   -0.00271    0.01657    0.27857
  8 Pd   -0.00226    0.13137    0.56313
  9 O    -1.17708    0.00458    0.08237
 10 O     1.17730    0.00522    0.08204
 11 O    -0.01032   -0.02265   -0.46567
 12 O     0.00561   -0.03700   -0.08252
 13 Pd   -0.00063   -0.02019    0.00162
 14 Pd   -0.00470   -0.00919    0.00038
 15 O    -0.00671    0.01859    0.00298
 16 O     0.00549    0.02412    0.00734
 17 O    -0.00906   -0.00904    0.03469
 18 O    -0.00568    0.00143   -0.03056
 19 Pd   -0.01083   -0.06572   -0.00492
 20 Pd   -0.05831   -0.00666   -0.02451
 21 O     0.06100   -0.06765   -0.06682
 22 O    -0.03300   -0.06990   -0.07765
 23 O    -0.01120    0.00839    0.01805
 24 O     0.00028    0.00554    0.89490
 25 Pd    0.00005   -0.01256   -0.18844
 26 Pd    0.00027   -0.00046    0.34683
 27 O    -1.44818    0.01352   -0.72945
 28 O     1.44846    0.01336   -0.72935
 29 O    -0.00111    0.00721   -1.22930
 30 O    -0.00023   -0.00117    1.13023
 31 Pd    0.00573   -0.03258    0.27387
 32 Pd   -0.00292   -0.03264    0.48291
 33 O    -1.19142   -0.02037    0.06171
 34 O     1.19239   -0.01978    0.05522
 35 O    -0.00532    0.01747   -0.48411
 36 O     0.01708    0.00796    0.04244
 37 Pd    0.02446   -0.00004    0.05636
 38 Pd    0.00286   -0.00648    0.02165
 39 O     0.00440    0.03329    0.02045
 40 O    -0.02994   -0.00970    0.01227
 41 O     0.01048    0.19284   -0.02846
 42 O    -0.00229   -0.00327   -0.00811
 43 Pd    0.11596    0.05850   -0.07159
 44 Pd   -0.00914   -0.40830    0.97959
 45 O     0.01509    0.10768    0.06224
 46 O    -0.07808   -0.04612   -0.10176
 47 O    -0.12867   -0.06446    0.01346
 48 O    -0.00057    0.01691    0.91694
 49 Pd   -0.00025    0.01497   -0.18549
 50 Pd   -0.00012   -0.03807    0.34626
 51 O    -1.45077   -0.01432   -0.73048
 52 O     1.45091   -0.01404   -0.73040
 53 O    -0.00140    0.03787   -1.17967
 54 O     0.00124   -0.00382    1.08377
 55 Pd   -0.00356    0.01797    0.25892
 56 Pd    0.00088   -0.09352    0.41373
 57 O    -1.19794    0.01318    0.06932
 58 O     1.19933    0.01128    0.07089
 59 O    -0.00839   -0.00505   -0.44416
 60 O     0.00134    0.08069   -0.04475
 61 Pd    0.00000   -0.05600    0.03548
 62 Pd   -0.00242   -0.01423    0.00954
 63 O     0.00295   -0.00535   -0.00437
 64 O     0.00203    0.00035   -0.00220
 65 O    -0.00180   -0.00372    0.01826
 66 O    -0.00034    0.03805   -0.02904
 67 Pd    0.03834    0.00167    0.02498
 68 Pd   -0.04108   -0.17860    0.03866
 69 O     0.00133   -0.13643    0.03569
 70 O    -0.02793   -0.02688   -0.02491
 71 O     0.00207    0.02034   -0.02015
 72 N     0.02030    0.07181    0.17544
 73 N     0.01576   -0.08621    0.03332
 74 O     0.10845    0.41982   -0.40347
 75 H     0.10531    0.22154   -0.46594

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.244862    1.607764   23.464918    ( 0.0000,  0.0000,  0.0000)
  73 N      3.231163    1.582512   24.565258    ( 0.0000,  0.0000,  0.0000)
  74 O      3.029407    4.621007   23.159652    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870903    4.369259   23.600488    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:31:30  -3.94   +inf  -352.110287    3      1      
iter:   2  12:35:31  -3.27  -2.79  -353.503791    4      1      
iter:   3  12:39:13  -3.56  -2.01  -352.123401    4      1      
iter:   4  12:43:12  -4.07  -2.74  -352.089298    4      1      
iter:   5  12:47:16  -4.93  -3.64  -352.088292    3      1      
iter:   6  12:51:10  -5.29  -3.62  -352.086610    2      1      
iter:   7  12:54:55  -5.61  -3.92  -352.086138    2      1      
iter:   8  12:58:42  -5.79  -3.94  -352.085489    3      1      
iter:   9  13:02:37  -5.82  -4.49  -352.085433    3      1      
iter:  10  13:06:23  -5.89  -4.27  -352.085471    2      1      
iter:  11  13:10:12  -6.38  -4.42  -352.085461    3      1      
iter:  12  13:14:15  -6.86  -4.60  -352.085326    2      1      
iter:  13  13:18:09  -7.43  -4.48  -352.085428    2      1      

Converged after 13 iterations.

Dipole moment: (-55.093771, -37.479219, 0.060412) |e|*Ang

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

Kinetic:        +39.732431
Potential:     -250.245681
External:        +0.000000
XC:            -162.452554
Entropy (-ST):   -2.084921
Local:          +21.922837
--------------------------
Free energy:   -353.127889
Extrapolated:  -352.085428

Fermi level: -6.81229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85182    0.13279
  0   343     -6.84459    0.12890
  0   344     -6.80258    0.10572
  0   345     -6.76469    0.08516

  1   342     -6.81923    0.22993
  1   343     -6.79554    0.20366
  1   344     -6.77638    0.18274
  1   345     -6.76657    0.17229



Forces in eV/Ang:
  0 O     0.00023   -0.02238    0.92404
  1 Pd    0.00038   -0.00213   -0.18623
  2 Pd    0.00022    0.03839    0.34551
  3 O    -1.43963    0.00041   -0.73387
  4 O     1.43976    0.00023   -0.73360
  5 O    -0.00166   -0.04705   -1.18257
  6 O    -0.00025    0.00367    1.07959
  7 Pd   -0.00271    0.01625    0.27810
  8 Pd   -0.00227    0.13068    0.56242
  9 O    -1.17682    0.00422    0.08199
 10 O     1.17705    0.00486    0.08167
 11 O    -0.01033   -0.02328   -0.46630
 12 O     0.00559   -0.03790   -0.08102
 13 Pd   -0.00061   -0.02009    0.00192
 14 Pd   -0.00472   -0.00953    0.00146
 15 O    -0.00631    0.01835    0.00379
 16 O     0.00510    0.02390    0.00824
 17 O    -0.00928   -0.00952    0.03150
 18 O    -0.00578    0.00101   -0.03067
 19 Pd   -0.01108   -0.06657   -0.01043
 20 Pd   -0.05810   -0.00755   -0.03266
 21 O     0.06049   -0.06747   -0.06986
 22 O    -0.03233   -0.06989   -0.08085
 23 O    -0.01151    0.00870    0.01381
 24 O     0.00028    0.00570    0.89484
 25 Pd    0.00006   -0.01276   -0.18812
 26 Pd    0.00027   -0.00020    0.34807
 27 O    -1.44833    0.01335   -0.72966
 28 O     1.44862    0.01320   -0.72956
 29 O    -0.00110    0.00724   -1.22991
 30 O    -0.00022   -0.00083    1.13077
 31 Pd    0.00571   -0.03270    0.27346
 32 Pd   -0.00292   -0.03202    0.48261
 33 O    -1.19107   -0.02048    0.06137
 34 O     1.19205   -0.01988    0.05485
 35 O    -0.00531    0.01783   -0.48452
 36 O     0.01709    0.00961    0.04237
 37 Pd    0.02433   -0.00109    0.05661
 38 Pd    0.00280   -0.00629    0.02229
 39 O     0.00429    0.03317    0.02122
 40 O    -0.02978   -0.00980    0.01327
 41 O     0.00978    0.19356   -0.02622
 42 O    -0.00237   -0.00318   -0.00798
 43 Pd    0.11613    0.05942   -0.07615
 44 Pd   -0.00502   -0.40999    0.98148
 45 O     0.01406    0.10734    0.05980
 46 O    -0.07716   -0.04597   -0.10274
 47 O    -0.12797   -0.06325    0.01078
 48 O    -0.00057    0.01699    0.91720
 49 Pd   -0.00025    0.01550   -0.18502
 50 Pd   -0.00012   -0.03793    0.34781
 51 O    -1.45098   -0.01389   -0.73057
 52 O     1.45112   -0.01361   -0.73049
 53 O    -0.00140    0.03797   -1.18023
 54 O     0.00124   -0.00352    1.08348
 55 Pd   -0.00357    0.01840    0.25853
 56 Pd    0.00092   -0.09340    0.41311
 57 O    -1.19766    0.01366    0.06890
 58 O     1.19905    0.01176    0.07048
 59 O    -0.00842   -0.00479   -0.44475
 60 O     0.00140    0.08004   -0.04469
 61 Pd   -0.00028   -0.05532    0.03577
 62 Pd   -0.00241   -0.01409    0.01046
 63 O     0.00294   -0.00499   -0.00389
 64 O     0.00209    0.00061   -0.00160
 65 O    -0.00169   -0.00320    0.01752
 66 O    -0.00012    0.03830   -0.02875
 67 Pd    0.03792    0.00185    0.02302
 68 Pd   -0.04076   -0.17927    0.03009
 69 O     0.00030   -0.13611    0.03423
 70 O    -0.02655   -0.02739   -0.02503
 71 O     0.00203    0.01889   -0.02348
 72 N     0.01671    0.05753   -0.14679
 73 N     0.00215   -0.10348    0.36067
 74 O     0.10020    0.40619   -0.40405
 75 H     0.09618    0.21496   -0.47307

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.244342    1.606378   23.468001    ( 0.0000,  0.0000,  0.0000)
  73 N      3.229720    1.577320   24.565858    ( 0.0000,  0.0000,  0.0000)
  74 O      3.029930    4.620589   23.160468    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870668    4.365269   23.601275    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:53:18  -3.96   +inf  -352.086556    3      1      
iter:   2  13:57:25  -3.86  -3.11  -352.467419    3      1      
iter:   3  14:01:21  -4.11  -2.28  -352.087141    3      1      
iter:   4  14:04:57  -4.77  -3.21  -352.084423    3      1      
iter:   5  14:09:05  -5.63  -3.94  -352.084317    3      1      
iter:   6  14:13:20  -5.88  -3.90  -352.083538    2      1      
iter:   7  14:17:28  -5.96  -4.19  -352.083820    3      1      
iter:   8  14:21:22  -5.81  -3.96  -352.083241    3      1      
iter:   9  14:25:18  -5.83  -4.36  -352.083076    3      1      
iter:  10  14:29:34  -6.23  -4.37  -352.083158    2      1      
iter:  11  14:33:38  -7.01  -4.60  -352.083251    2      1      
iter:  12  14:37:25  -6.98  -4.52  -352.083079    2      1      
iter:  13  14:41:22  -7.34  -4.50  -352.083153    2      1      
iter:  14  14:45:34  -7.19  -4.67  -352.083175    2      1      
iter:  15  14:49:39  -7.15  -4.81  -352.083106    2      1      
iter:  16  14:53:31  -7.61  -4.57  -352.083224    2      1      

Converged after 16 iterations.

Dipole moment: (-55.094032, -37.482951, 0.059890) |e|*Ang

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

Kinetic:        +40.031328
Potential:     -250.482013
External:        +0.000000
XC:            -162.510363
Entropy (-ST):   -2.084972
Local:          +21.920309
--------------------------
Free energy:   -353.125710
Extrapolated:  -352.083224

Fermi level: -6.81328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85283    0.13280
  0   343     -6.84562    0.12893
  0   344     -6.80363    0.10576
  0   345     -6.76607    0.08536

  1   342     -6.82028    0.23000
  1   343     -6.79660    0.20373
  1   344     -6.77730    0.18267
  1   345     -6.76752    0.17225



Forces in eV/Ang:
  0 O     0.00024   -0.02234    0.92325
  1 Pd    0.00037   -0.00221   -0.18754
  2 Pd    0.00022    0.03838    0.34323
  3 O    -1.43974    0.00044   -0.73412
  4 O     1.43986    0.00026   -0.73385
  5 O    -0.00167   -0.04693   -1.18224
  6 O    -0.00025    0.00388    1.07837
  7 Pd   -0.00271    0.01623    0.27770
  8 Pd   -0.00229    0.13067    0.56176
  9 O    -1.17696    0.00425    0.08182
 10 O     1.17718    0.00488    0.08150
 11 O    -0.01034   -0.02306   -0.46690
 12 O     0.00563   -0.03833   -0.08162
 13 Pd   -0.00059   -0.01938   -0.00008
 14 Pd   -0.00472   -0.00944    0.00084
 15 O    -0.00608    0.01843    0.00286
 16 O     0.00483    0.02396    0.00726
 17 O    -0.00897   -0.01019    0.03045
 18 O    -0.00574    0.00137   -0.03149
 19 Pd   -0.01084   -0.06587   -0.00067
 20 Pd   -0.05847   -0.00868   -0.01951
 21 O     0.05771   -0.06413   -0.06277
 22 O    -0.02995   -0.06646   -0.07369
 23 O    -0.01123    0.00789    0.02206
 24 O     0.00028    0.00564    0.89402
 25 Pd    0.00007   -0.01271   -0.18943
 26 Pd    0.00027   -0.00020    0.34580
 27 O    -1.44836    0.01337   -0.72990
 28 O     1.44865    0.01321   -0.72980
 29 O    -0.00110    0.00716   -1.22937
 30 O    -0.00022   -0.00091    1.12962
 31 Pd    0.00570   -0.03274    0.27306
 32 Pd   -0.00292   -0.03191    0.48240
 33 O    -1.19115   -0.02047    0.06122
 34 O     1.19214   -0.01988    0.05471
 35 O    -0.00533    0.01776   -0.48525
 36 O     0.01703    0.00906    0.04279
 37 Pd    0.02417   -0.00197    0.05504
 38 Pd    0.00281   -0.00617    0.02212
 39 O     0.00429    0.03292    0.02064
 40 O    -0.02974   -0.01006    0.01247
 41 O     0.01002    0.19436   -0.02768
 42 O    -0.00232   -0.00311   -0.00892
 43 Pd    0.11618    0.05926   -0.06858
 44 Pd   -0.00191   -0.41417    0.98883
 45 O     0.01339    0.10478    0.06720
 46 O    -0.07637   -0.04875   -0.09581
 47 O    -0.12751   -0.06509    0.01542
 48 O    -0.00057    0.01701    0.91631
 49 Pd   -0.00026    0.01554   -0.18635
 50 Pd   -0.00012   -0.03791    0.34544
 51 O    -1.45104   -0.01395   -0.73076
 52 O     1.45118   -0.01367   -0.73068
 53 O    -0.00138    0.03791   -1.17968
 54 O     0.00124   -0.00365    1.08219
 55 Pd   -0.00357    0.01846    0.25809
 56 Pd    0.00094   -0.09346    0.41290
 57 O    -1.19775    0.01362    0.06875
 58 O     1.19914    0.01173    0.07032
 59 O    -0.00840   -0.00494   -0.44533
 60 O     0.00131    0.08122   -0.04494
 61 Pd   -0.00052   -0.05546    0.03440
 62 Pd   -0.00239   -0.01428    0.00985
 63 O     0.00283   -0.00484   -0.00434
 64 O     0.00219    0.00076   -0.00208
 65 O    -0.00186   -0.00274    0.01839
 66 O    -0.00025    0.03782   -0.02992
 67 Pd    0.03748    0.00194    0.02740
 68 Pd   -0.04067   -0.17798    0.04274
 69 O     0.00115   -0.13567    0.03648
 70 O    -0.02730   -0.02754   -0.02217
 71 O     0.00215    0.02113   -0.01749
 72 N     0.01015    0.06794   -0.53452
 73 N    -0.00679   -0.10003    0.73059
 74 O     0.11894    0.41487   -0.39640
 75 H     0.09073    0.22525   -0.48087

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.243701    1.605134   23.470631    ( 0.0000,  0.0000,  0.0000)
  73 N      3.228215    1.572087   24.566788    ( 0.0000,  0.0000,  0.0000)
  74 O      3.030416    4.620219   23.161595    ( 0.0000,  0.0000,  0.0000)
  75 H      3.870281    4.361443   23.602023    ( 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  15:15:00  -4.01   +inf  -352.087434    3      1      
iter:   2  15:19:16  -3.66  -2.99  -352.775213    3      1      
iter:   3  15:23:27  -3.99  -2.14  -352.082563    3      1      
iter:   4  15:27:30  -4.79  -3.73  -352.081558    3      1      
iter:   5  15:31:22  -5.36  -4.03  -352.081406    3      1      
iter:   6  15:35:18  -5.80  -3.98  -352.081066    2      1      
iter:   7  15:39:33  -6.10  -4.20  -352.081278    2      1      
iter:   8  15:43:37  -6.35  -4.00  -352.080618    2      1      
iter:   9  15:47:31  -6.35  -4.16  -352.080791    3      1      
iter:  10  15:51:15  -6.05  -4.55  -352.080699    3      1      
iter:  11  15:55:31  -6.35  -4.46  -352.080757    2      1      
iter:  12  15:59:41  -7.42  -4.59  -352.080765    2      1      

Converged after 12 iterations.

Dipole moment: (-55.094126, -37.484462, 0.058611) |e|*Ang

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

Kinetic:        +40.371860
Potential:     -250.768076
External:        +0.000000
XC:            -162.563599
Entropy (-ST):   -2.085281
Local:          +21.921689
--------------------------
Free energy:   -353.123406
Extrapolated:  -352.080765

Fermi level: -6.81348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85304    0.13281
  0   343     -6.84566    0.12883
  0   344     -6.80361    0.10563
  0   345     -6.76659    0.08553

  1   342     -6.82033    0.22983
  1   343     -6.79660    0.20351
  1   344     -6.77763    0.18281
  1   345     -6.76792    0.17245



Forces in eV/Ang:
  0 O     0.00024   -0.02242    0.92353
  1 Pd    0.00037   -0.00245   -0.18551
  2 Pd    0.00022    0.03823    0.34540
  3 O    -1.43935    0.00030   -0.73343
  4 O     1.43947    0.00012   -0.73316
  5 O    -0.00167   -0.04696   -1.18139
  6 O    -0.00025    0.00358    1.08311
  7 Pd   -0.00270    0.01601    0.27913
  8 Pd   -0.00230    0.13038    0.56294
  9 O    -1.17684    0.00403    0.08286
 10 O     1.17707    0.00468    0.08256
 11 O    -0.01034   -0.02330   -0.46626
 12 O     0.00569   -0.03865   -0.07954
 13 Pd   -0.00060   -0.01918    0.00060
 14 Pd   -0.00474   -0.00950    0.00150
 15 O    -0.00581    0.01829    0.00384
 16 O     0.00457    0.02382    0.00816
 17 O    -0.00904   -0.01021    0.02873
 18 O    -0.00586    0.00124   -0.03184
 19 Pd   -0.01123   -0.06668   -0.00869
 20 Pd   -0.05814   -0.00821   -0.02949
 21 O     0.05811   -0.06362   -0.06793
 22 O    -0.03016   -0.06652   -0.07946
 23 O    -0.01188    0.00880    0.01625
 24 O     0.00028    0.00572    0.89433
 25 Pd    0.00008   -0.01268   -0.18752
 26 Pd    0.00027   -0.00003    0.34793
 27 O    -1.44794    0.01340   -0.72932
 28 O     1.44823    0.01324   -0.72922
 29 O    -0.00111    0.00714   -1.22883
 30 O    -0.00022   -0.00071    1.13437
 31 Pd    0.00570   -0.03264    0.27464
 32 Pd   -0.00292   -0.03152    0.48384
 33 O    -1.19100   -0.02043    0.06236
 34 O     1.19199   -0.01984    0.05586
 35 O    -0.00533    0.01795   -0.48445
 36 O     0.01711    0.01005    0.04390
 37 Pd    0.02415   -0.00303    0.05529
 38 Pd    0.00278   -0.00612    0.02218
 39 O     0.00439    0.03294    0.02146
 40 O    -0.02981   -0.01004    0.01328
 41 O     0.00964    0.19462   -0.02556
 42 O    -0.00235   -0.00322   -0.00914
 43 Pd    0.11632    0.06038   -0.07482
 44 Pd   -0.00011   -0.41516    0.99138
 45 O     0.01262    0.10455    0.06416
 46 O    -0.07565   -0.04802   -0.09790
 47 O    -0.12712   -0.06404    0.01125
 48 O    -0.00057    0.01701    0.91674
 49 Pd   -0.00026    0.01575   -0.18435
 50 Pd   -0.00012   -0.03794    0.34767
 51 O    -1.45067   -0.01383   -0.73008
 52 O     1.45082   -0.01355   -0.73000
 53 O    -0.00138    0.03796   -1.17922
 54 O     0.00124   -0.00356    1.08654
 55 Pd   -0.00357    0.01857    0.25965
 56 Pd    0.00098   -0.09351    0.41430
 57 O    -1.19765    0.01380    0.06974
 58 O     1.19904    0.01190    0.07133
 59 O    -0.00841   -0.00489   -0.44467
 60 O     0.00132    0.08057   -0.04406
 61 Pd   -0.00077   -0.05471    0.03453
 62 Pd   -0.00235   -0.01427    0.01038
 63 O     0.00293   -0.00471   -0.00375
 64 O     0.00213    0.00085   -0.00155
 65 O    -0.00205   -0.00227    0.01877
 66 O    -0.00017    0.03805   -0.03001
 67 Pd    0.03701    0.00178    0.02380
 68 Pd   -0.04031   -0.17947    0.03378
 69 O     0.00019   -0.13633    0.03412
 70 O    -0.02586   -0.02909   -0.02363
 71 O     0.00201    0.01927   -0.02235
 72 N     0.00398    0.08136   -0.74398
 73 N    -0.01374   -0.11561    0.93913
 74 O     0.10829    0.40682   -0.40539
 75 H     0.09041    0.21818   -0.48213

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.243000    1.604022   23.473351    ( 0.0000,  0.0000,  0.0000)
  73 N      3.226696    1.566727   24.567670    ( 0.0000,  0.0000,  0.0000)
  74 O      3.030758    4.619790   23.162706    ( 0.0000,  0.0000,  0.0000)
  75 H      3.869846    4.357629   23.602786    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:40:45  -3.95   +inf  -352.106143    3      1      
iter:   2  16:44:41  -3.46  -2.87  -353.084862    4      1      
iter:   3  16:48:23  -3.78  -2.04  -352.097741    3      1      
iter:   4  16:52:38  -4.23  -2.89  -352.079610    3      1      
iter:   5  16:56:54  -5.12  -3.96  -352.078795    3      1      
iter:   6  17:00:59  -5.42  -3.94  -352.078464    2      1      
iter:   7  17:05:02  -5.91  -3.99  -352.078381    2      1      
iter:   8  17:08:48  -6.22  -4.09  -352.077544    2      1      
iter:   9  17:12:27  -6.24  -3.97  -352.078233    2      1      
iter:  10  17:16:04  -6.12  -4.10  -352.077843    3      1      
iter:  11  17:19:52  -6.97  -4.64  -352.077780    2      1      
iter:  12  17:24:08  -6.71  -4.61  -352.077801    2      1      
iter:  13  17:28:24  -7.07  -4.66  -352.077782    2      1      
iter:  14  17:32:29  -7.13  -4.78  -352.077773    2      1      
iter:  15  17:36:33  -7.32  -4.78  -352.077790    2      1      
iter:  16  17:40:12  -7.70  -4.94  -352.077734    2      1      

Converged after 16 iterations.

Dipole moment: (-55.094496, -37.487716, 0.057792) |e|*Ang

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

Kinetic:        +40.475883
Potential:     -250.833236
External:        +0.000000
XC:            -162.596547
Entropy (-ST):   -2.085505
Local:          +21.918919
--------------------------
Free energy:   -353.120486
Extrapolated:  -352.077734

Fermi level: -6.81445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85399    0.13280
  0   343     -6.84653    0.12879
  0   344     -6.80454    0.10561
  0   345     -6.76790    0.08571

  1   342     -6.82130    0.22983
  1   343     -6.79759    0.20353
  1   344     -6.77858    0.18279
  1   345     -6.76884    0.17241



Forces in eV/Ang:
  0 O     0.00024   -0.02233    0.92284
  1 Pd    0.00037   -0.00224   -0.18662
  2 Pd    0.00022    0.03846    0.34390
  3 O    -1.43917    0.00047   -0.73405
  4 O     1.43929    0.00029   -0.73378
  5 O    -0.00168   -0.04692   -1.18251
  6 O    -0.00025    0.00387    1.08198
  7 Pd   -0.00270    0.01629    0.27902
  8 Pd   -0.00232    0.13071    0.56235
  9 O    -1.17689    0.00431    0.08227
 10 O     1.17711    0.00495    0.08196
 11 O    -0.01035   -0.02306   -0.46642
 12 O     0.00574   -0.03809   -0.08064
 13 Pd   -0.00059   -0.01802    0.00029
 14 Pd   -0.00472   -0.00936    0.00125
 15 O    -0.00608    0.01857    0.00325
 16 O     0.00481    0.02408    0.00757
 17 O    -0.00866   -0.00983    0.02767
 18 O    -0.00581    0.00111   -0.03164
 19 Pd   -0.01094   -0.06595   -0.00062
 20 Pd   -0.05882   -0.00890   -0.02113
 21 O     0.05641   -0.06116   -0.06173
 22 O    -0.02876   -0.06377   -0.07288
 23 O    -0.01132    0.00755    0.02203
 24 O     0.00027    0.00562    0.89364
 25 Pd    0.00008   -0.01262   -0.18850
 26 Pd    0.00026   -0.00025    0.34645
 27 O    -1.44783    0.01337   -0.72982
 28 O     1.44812    0.01322   -0.72972
 29 O    -0.00111    0.00709   -1.22976
 30 O    -0.00021   -0.00091    1.13323
 31 Pd    0.00570   -0.03268    0.27438
 32 Pd   -0.00291   -0.03172    0.48364
 33 O    -1.19112   -0.02048    0.06172
 34 O     1.19211   -0.01990    0.05522
 35 O    -0.00533    0.01772   -0.48464
 36 O     0.01709    0.00990    0.04307
 37 Pd    0.02409   -0.00464    0.05486
 38 Pd    0.00277   -0.00620    0.02222
 39 O     0.00450    0.03296    0.02104
 40 O    -0.02992   -0.01002    0.01282
 41 O     0.00942    0.19514   -0.02544
 42 O    -0.00239   -0.00309   -0.00916
 43 Pd    0.11676    0.06034   -0.06872
 44 Pd    0.00120   -0.41951    0.99943
 45 O     0.01200    0.10268    0.06918
 46 O    -0.07510   -0.05005   -0.09215
 47 O    -0.12618   -0.06549    0.01455
 48 O    -0.00057    0.01702    0.91590
 49 Pd   -0.00027    0.01548   -0.18543
 50 Pd   -0.00012   -0.03794    0.34605
 51 O    -1.45050   -0.01398   -0.73068
 52 O     1.45064   -0.01370   -0.73060
 53 O    -0.00137    0.03795   -1.18018
 54 O     0.00124   -0.00364    1.08592
 55 Pd   -0.00357    0.01832    0.25946
 56 Pd    0.00100   -0.09362    0.41427
 57 O    -1.19769    0.01357    0.06915
 58 O     1.19908    0.01168    0.07073
 59 O    -0.00844   -0.00490   -0.44474
 60 O     0.00130    0.08024   -0.04524
 61 Pd   -0.00097   -0.05451    0.03396
 62 Pd   -0.00234   -0.01430    0.01025
 63 O     0.00289   -0.00502   -0.00403
 64 O     0.00219    0.00051   -0.00180
 65 O    -0.00214   -0.00255    0.01962
 66 O    -0.00007    0.03792   -0.03009
 67 Pd    0.03675    0.00173    0.02735
 68 Pd   -0.04012   -0.17876    0.04248
 69 O     0.00074   -0.13546    0.03601
 70 O    -0.02641   -0.02896   -0.02087
 71 O     0.00222    0.02157   -0.01802
 72 N     0.00321    0.09949   -1.04485
 73 N    -0.01192   -0.10093    1.22866
 74 O     0.12287    0.42529   -0.41528
 75 H     0.09294    0.23318   -0.48661

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.242268    1.603063   23.475788    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225229    1.561418   24.568804    ( 0.0000,  0.0000,  0.0000)
  74 O      3.031033    4.619389   23.163839    ( 0.0000,  0.0000,  0.0000)
  75 H      3.869360    4.353933   23.603628    ( 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  18:03:58  -3.97   +inf  -352.135608    3      1      
iter:   2  18:08:09  -3.08  -2.68  -354.728440    4      1      
iter:   3  18:12:13  -3.51  -1.84  -352.113239    3      1      
iter:   4  18:16:05  -3.95  -2.77  -352.078471    3      1      
iter:   5  18:19:44  -4.79  -3.68  -352.076919    3      1      
iter:   6  18:23:50  -5.26  -3.89  -352.075632    3      1      
iter:   7  18:28:05  -5.63  -4.11  -352.075645    2      1      
iter:   8  18:32:17  -6.04  -4.20  -352.075336    3      1      
iter:   9  18:36:21  -6.40  -4.50  -352.075119    2      1      
iter:  10  18:40:12  -6.42  -4.55  -352.075164    2      1      
iter:  11  18:43:49  -7.06  -4.48  -352.075164    2      1      
iter:  12  18:48:04  -6.87  -4.53  -352.074928    2      1      
iter:  13  18:52:18  -7.09  -4.39  -352.075055    2      1      
iter:  14  18:56:27  -7.34  -4.74  -352.075062    2      1      
iter:  15  19:00:30  -7.59  -4.87  -352.075017    2      1      

Converged after 15 iterations.

Dipole moment: (-55.094649, -37.489880, 0.057081) |e|*Ang

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

Kinetic:        +40.688709
Potential:     -251.011877
External:        +0.000000
XC:            -162.627690
Entropy (-ST):   -2.085621
Local:          +21.918652
--------------------------
Free energy:   -353.117828
Extrapolated:  -352.075017

Fermi level: -6.81504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85456    0.13278
  0   343     -6.84706    0.12875
  0   344     -6.80509    0.10559
  0   345     -6.76884    0.08589

  1   342     -6.82193    0.22988
  1   343     -6.79823    0.20359
  1   344     -6.77916    0.18278
  1   345     -6.76939    0.17236



Forces in eV/Ang:
  0 O     0.00024   -0.02219    0.92333
  1 Pd    0.00037   -0.00225   -0.18671
  2 Pd    0.00022    0.03868    0.34278
  3 O    -1.43904    0.00049   -0.73393
  4 O     1.43916    0.00031   -0.73365
  5 O    -0.00168   -0.04690   -1.18260
  6 O    -0.00025    0.00414    1.08021
  7 Pd   -0.00270    0.01631    0.27850
  8 Pd   -0.00234    0.13099    0.56177
  9 O    -1.17705    0.00431    0.08175
 10 O     1.17727    0.00496    0.08143
 11 O    -0.01036   -0.02281   -0.46671
 12 O     0.00575   -0.03801   -0.08073
 13 Pd   -0.00057   -0.01757   -0.00016
 14 Pd   -0.00473   -0.00914    0.00146
 15 O    -0.00601    0.01857    0.00320
 16 O     0.00474    0.02408    0.00754
 17 O    -0.00866   -0.00983    0.02718
 18 O    -0.00590    0.00109   -0.03207
 19 Pd   -0.01114   -0.06627   -0.00345
 20 Pd   -0.05866   -0.00822   -0.02429
 21 O     0.05559   -0.05984   -0.06404
 22 O    -0.02797   -0.06290   -0.07581
 23 O    -0.01173    0.00814    0.01963
 24 O     0.00027    0.00559    0.89429
 25 Pd    0.00009   -0.01235   -0.18851
 26 Pd    0.00026   -0.00027    0.34545
 27 O    -1.44776    0.01357   -0.72961
 28 O     1.44805    0.01341   -0.72951
 29 O    -0.00111    0.00706   -1.23015
 30 O    -0.00020   -0.00092    1.13097
 31 Pd    0.00569   -0.03251    0.27378
 32 Pd   -0.00291   -0.03161    0.48319
 33 O    -1.19132   -0.02031    0.06120
 34 O     1.19231   -0.01973    0.05470
 35 O    -0.00532    0.01770   -0.48500
 36 O     0.01710    0.01036    0.04268
 37 Pd    0.02407   -0.00540    0.05417
 38 Pd    0.00277   -0.00623    0.02246
 39 O     0.00458    0.03304    0.02109
 40 O    -0.02995   -0.00996    0.01288
 41 O     0.00923    0.19544   -0.02488
 42 O    -0.00243   -0.00302   -0.00944
 43 Pd    0.11683    0.06143   -0.07051
 44 Pd    0.00298   -0.42128    1.00581
 45 O     0.01098    0.10212    0.06913
 46 O    -0.07424   -0.05020   -0.09208
 47 O    -0.12589   -0.06503    0.01295
 48 O    -0.00057    0.01691    0.91636
 49 Pd   -0.00027    0.01522   -0.18546
 50 Pd   -0.00012   -0.03815    0.34486
 51 O    -1.45041   -0.01419   -0.73047
 52 O     1.45055   -0.01391   -0.73039
 53 O    -0.00137    0.03794   -1.18041
 54 O     0.00125   -0.00389    1.08422
 55 Pd   -0.00357    0.01812    0.25884
 56 Pd    0.00102   -0.09398    0.41389
 57 O    -1.19788    0.01338    0.06860
 58 O     1.19927    0.01149    0.07019
 59 O    -0.00845   -0.00512   -0.44497
 60 O     0.00129    0.07976   -0.04593
 61 Pd   -0.00117   -0.05425    0.03328
 62 Pd   -0.00232   -0.01451    0.01053
 63 O     0.00288   -0.00509   -0.00414
 64 O     0.00224    0.00041   -0.00187
 65 O    -0.00217   -0.00233    0.02067
 66 O     0.00002    0.03782   -0.03049
 67 Pd    0.03621    0.00120    0.02680
 68 Pd   -0.03985   -0.17983    0.04002
 69 O    -0.00009   -0.13627    0.03499
 70 O    -0.02535   -0.03025   -0.02161
 71 O     0.00214    0.02051   -0.01981
 72 N     0.00390    0.12272   -1.21756
 73 N    -0.01900   -0.10133    1.41071
 74 O     0.12665    0.42925   -0.42636
 75 H     0.08918    0.23415   -0.49041

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.241540    1.602261   23.478284    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223756    1.556126   24.569948    ( 0.0000,  0.0000,  0.0000)
  74 O      3.031220    4.618990   23.165022    ( 0.0000,  0.0000,  0.0000)
  75 H      3.868803    4.350306   23.604494    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:31  -3.93   +inf  -352.161957    3      1      
iter:   2  19:32:35  -2.90  -2.59  -356.065458    4      1      
iter:   3  19:36:31  -3.36  -1.76  -352.146677    4      1      
iter:   4  19:40:10  -3.67  -2.60  -352.077143    3      1      
iter:   5  19:44:12  -4.47  -3.54  -352.074665    3      1      
iter:   6  19:48:27  -5.12  -3.75  -352.073207    3      1      
iter:   7  19:52:43  -5.37  -3.82  -352.072850    2      1      
iter:   8  19:56:56  -5.74  -4.15  -352.072486    2      1      
iter:   9  20:00:59  -6.39  -4.25  -352.072127    2      1      
iter:  10  20:04:57  -6.53  -4.39  -352.072209    2      1      
iter:  11  20:08:35  -6.81  -4.53  -352.072192    2      1      
iter:  12  20:12:14  -6.79  -4.40  -352.071885    2      1      
iter:  13  20:16:29  -6.69  -4.28  -352.072103    2      1      
iter:  14  20:20:44  -7.02  -4.68  -352.071983    2      1      
iter:  15  20:24:59  -7.47  -4.56  -352.072012    2      1      

Converged after 15 iterations.

Dipole moment: (-55.094792, -37.491549, 0.056096) |e|*Ang

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

Kinetic:        +40.858318
Potential:     -251.149944
External:        +0.000000
XC:            -162.656496
Entropy (-ST):   -2.085723
Local:          +21.918971
--------------------------
Free energy:   -353.114873
Extrapolated:  -352.072012

Fermi level: -6.81597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85551    0.13280
  0   343     -6.84802    0.12877
  0   344     -6.80608    0.10562
  0   345     -6.77024    0.08614

  1   342     -6.82285    0.22987
  1   343     -6.79919    0.20363
  1   344     -6.78003    0.18271
  1   345     -6.77028    0.17232



Forces in eV/Ang:
  0 O     0.00024   -0.02222    0.92386
  1 Pd    0.00037   -0.00231   -0.18602
  2 Pd    0.00022    0.03862    0.34259
  3 O    -1.43922    0.00046   -0.73347
  4 O     1.43934    0.00028   -0.73320
  5 O    -0.00168   -0.04691   -1.18230
  6 O    -0.00024    0.00404    1.07843
  7 Pd   -0.00270    0.01628    0.27744
  8 Pd   -0.00236    0.13094    0.56047
  9 O    -1.17700    0.00428    0.08138
 10 O     1.17722    0.00494    0.08107
 11 O    -0.01037   -0.02284   -0.46746
 12 O     0.00574   -0.03798   -0.08103
 13 Pd   -0.00055   -0.01707   -0.00097
 14 Pd   -0.00475   -0.00918    0.00126
 15 O    -0.00592    0.01855    0.00302
 16 O     0.00465    0.02406    0.00744
 17 O    -0.00858   -0.00983    0.02547
 18 O    -0.00598    0.00080   -0.03219
 19 Pd   -0.01130   -0.06637   -0.00446
 20 Pd   -0.05867   -0.00789   -0.02621
 21 O     0.05527   -0.05863   -0.06478
 22 O    -0.02769   -0.06208   -0.07694
 23 O    -0.01206    0.00823    0.01857
 24 O     0.00027    0.00560    0.89484
 25 Pd    0.00010   -0.01237   -0.18780
 26 Pd    0.00026   -0.00024    0.34524
 27 O    -1.44795    0.01352   -0.72916
 28 O     1.44823    0.01336   -0.72906
 29 O    -0.00111    0.00703   -1.22999
 30 O    -0.00019   -0.00088    1.12924
 31 Pd    0.00569   -0.03250    0.27282
 32 Pd   -0.00292   -0.03145    0.48200
 33 O    -1.19131   -0.02028    0.06082
 34 O     1.19229   -0.01970    0.05431
 35 O    -0.00532    0.01773   -0.48568
 36 O     0.01709    0.01097    0.04184
 37 Pd    0.02409   -0.00644    0.05345
 38 Pd    0.00276   -0.00619    0.02220
 39 O     0.00469    0.03307    0.02095
 40 O    -0.03004   -0.00994    0.01283
 41 O     0.00900    0.19584   -0.02391
 42 O    -0.00247   -0.00291   -0.00935
 43 Pd    0.11675    0.06225   -0.07125
 44 Pd    0.00413   -0.42376    1.01131
 45 O     0.01013    0.10153    0.06967
 46 O    -0.07336   -0.05047   -0.09168
 47 O    -0.12576   -0.06474    0.01203
 48 O    -0.00057    0.01693    0.91691
 49 Pd   -0.00027    0.01531   -0.18475
 50 Pd   -0.00012   -0.03812    0.34465
 51 O    -1.45060   -0.01411   -0.73001
 52 O     1.45075   -0.01384   -0.72992
 53 O    -0.00137    0.03797   -1.18030
 54 O     0.00125   -0.00383    1.08237
 55 Pd   -0.00357    0.01815    0.25787
 56 Pd    0.00104   -0.09406    0.41285
 57 O    -1.19787    0.01338    0.06819
 58 O     1.19925    0.01149    0.06978
 59 O    -0.00846   -0.00512   -0.44567
 60 O     0.00129    0.07916   -0.04683
 61 Pd   -0.00130   -0.05372    0.03242
 62 Pd   -0.00232   -0.01449    0.01024
 63 O     0.00291   -0.00510   -0.00440
 64 O     0.00221    0.00038   -0.00203
 65 O    -0.00210   -0.00226    0.02043
 66 O     0.00005    0.03794   -0.03059
 67 Pd    0.03577    0.00079    0.02673
 68 Pd   -0.03965   -0.18029    0.03912
 69 O    -0.00027   -0.13655    0.03420
 70 O    -0.02500   -0.03104   -0.02197
 71 O     0.00209    0.02006   -0.02067
 72 N    -0.00068    0.13560   -1.39289
 73 N    -0.01959   -0.10920    1.58649
 74 O     0.12751    0.42619   -0.43380
 75 H     0.08480    0.23303   -0.49298

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240781    1.601523   23.480779    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222315    1.550775   24.571130    ( 0.0000,  0.0000,  0.0000)
  74 O      3.031352    4.618553   23.166164    ( 0.0000,  0.0000,  0.0000)
  75 H      3.868190    4.346719   23.605354    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:57:14  -3.98   +inf  -352.105197    3      1      
iter:   2  21:01:30  -3.32  -2.81  -353.628895    3      1      
iter:   3  21:05:47  -3.68  -1.94  -352.075678    3      1      
iter:   4  21:10:00  -4.22  -3.13  -352.071626    3      1      
iter:   5  21:14:04  -4.96  -3.79  -352.070454    3      1      
iter:   6  21:18:00  -5.51  -3.93  -352.069472    2      1      
iter:   7  21:21:38  -5.75  -4.21  -352.069471    2      1      
iter:   8  21:25:37  -6.17  -4.08  -352.069008    2      1      
iter:   9  21:29:52  -6.18  -4.57  -352.068887    2      1      
iter:  10  21:34:07  -6.55  -4.63  -352.068936    2      1      
iter:  11  21:38:23  -7.00  -4.72  -352.068931    2      1      
iter:  12  21:42:34  -7.17  -4.66  -352.068824    2      1      
iter:  13  21:46:38  -7.64  -4.58  -352.068961    2      1      

Converged after 13 iterations.

Dipole moment: (-55.095016, -37.492934, 0.055282) |e|*Ang

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

Kinetic:        +41.051583
Potential:     -251.310338
External:        +0.000000
XC:            -162.686896
Entropy (-ST):   -2.085679
Local:          +21.919529
--------------------------
Free energy:   -353.111801
Extrapolated:  -352.068961

Fermi level: -6.81707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85667    0.13282
  0   343     -6.84928    0.12885
  0   344     -6.80736    0.10572
  0   345     -6.77191    0.08644

  1   342     -6.82404    0.22996
  1   343     -6.80037    0.20371
  1   344     -6.78099    0.18256
  1   345     -6.77123    0.17215



Forces in eV/Ang:
  0 O     0.00024   -0.02225    0.92387
  1 Pd    0.00038   -0.00235   -0.18655
  2 Pd    0.00022    0.03857    0.34367
  3 O    -1.43960    0.00045   -0.73344
  4 O     1.43971    0.00028   -0.73317
  5 O    -0.00169   -0.04695   -1.18189
  6 O    -0.00025    0.00395    1.07497
  7 Pd   -0.00269    0.01626    0.27625
  8 Pd   -0.00239    0.13089    0.55943
  9 O    -1.17690    0.00427    0.08095
 10 O     1.17712    0.00493    0.08063
 11 O    -0.01036   -0.02295   -0.46799
 12 O     0.00576   -0.03778   -0.08062
 13 Pd   -0.00053   -0.01659   -0.00210
 14 Pd   -0.00477   -0.00937    0.00069
 15 O    -0.00588    0.01851    0.00271
 16 O     0.00461    0.02402    0.00720
 17 O    -0.00856   -0.00990    0.02239
 18 O    -0.00600    0.00076   -0.03205
 19 Pd   -0.01141   -0.06654   -0.00504
 20 Pd   -0.05885   -0.00810   -0.02792
 21 O     0.05515   -0.05755   -0.06410
 22 O    -0.02767   -0.06136   -0.07653
 23 O    -0.01239    0.00802    0.01848
 24 O     0.00028    0.00560    0.89476
 25 Pd    0.00011   -0.01239   -0.18834
 26 Pd    0.00026   -0.00023    0.34626
 27 O    -1.44831    0.01346   -0.72921
 28 O     1.44859    0.01331   -0.72912
 29 O    -0.00111    0.00699   -1.22966
 30 O    -0.00019   -0.00087    1.12578
 31 Pd    0.00569   -0.03258    0.27166
 32 Pd   -0.00292   -0.03133    0.48121
 33 O    -1.19120   -0.02037    0.06040
 34 O     1.19219   -0.01979    0.05389
 35 O    -0.00533    0.01774   -0.48612
 36 O     0.01706    0.01153    0.04123
 37 Pd    0.02413   -0.00759    0.05238
 38 Pd    0.00274   -0.00613    0.02152
 39 O     0.00475    0.03300    0.02059
 40 O    -0.03009   -0.01000    0.01236
 41 O     0.00903    0.19644   -0.02230
 42 O    -0.00237   -0.00298   -0.00911
 43 Pd    0.11675    0.06276   -0.07220
 44 Pd    0.00501   -0.42621    1.01567
 45 O     0.00961    0.10079    0.07047
 46 O    -0.07286   -0.05088   -0.09194
 47 O    -0.12595   -0.06452    0.01184
 48 O    -0.00057    0.01696    0.91692
 49 Pd   -0.00028    0.01537   -0.18531
 50 Pd   -0.00012   -0.03807    0.34573
 51 O    -1.45096   -0.01406   -0.73005
 52 O     1.45111   -0.01378   -0.72997
 53 O    -0.00137    0.03805   -1.18003
 54 O     0.00124   -0.00375    1.07895
 55 Pd   -0.00357    0.01824    0.25673
 56 Pd    0.00104   -0.09410    0.41206
 57 O    -1.19777    0.01349    0.06776
 58 O     1.19915    0.01159    0.06935
 59 O    -0.00843   -0.00501   -0.44618
 60 O     0.00123    0.07839   -0.04689
 61 Pd   -0.00134   -0.05317    0.03124
 62 Pd   -0.00236   -0.01438    0.00967
 63 O     0.00297   -0.00498   -0.00477
 64 O     0.00211    0.00045   -0.00238
 65 O    -0.00197   -0.00244    0.01870
 66 O    -0.00012    0.03797   -0.03026
 67 Pd    0.03535    0.00081    0.02631
 68 Pd   -0.03951   -0.18022    0.03815
 69 O     0.00013   -0.13612    0.03414
 70 O    -0.02506   -0.03136   -0.02139
 71 O     0.00207    0.02004   -0.02096
 72 N    -0.00500    0.14370   -1.55706
 73 N    -0.01813   -0.13744    1.74945
 74 O     0.12689    0.42069   -0.43670
 75 H     0.08061    0.23033   -0.49566

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240042    1.600781   23.483267    ( 0.0000,  0.0000,  0.0000)
  73 N      3.220833    1.545625   24.572309    ( 0.0000,  0.0000,  0.0000)
  74 O      3.031525    4.618141   23.167335    ( 0.0000,  0.0000,  0.0000)
  75 H      3.867600    4.343110   23.606247    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:20:11  -3.99   +inf  -352.096168    2      1      
iter:   2  22:23:55  -3.18  -2.74  -354.088785    3      1      
iter:   3  22:27:35  -3.54  -1.92  -352.077937    3      1      
iter:   4  22:31:14  -4.20  -3.12  -352.067842    3      1      
iter:   5  22:35:24  -4.86  -3.83  -352.066833    3      1      
iter:   6  22:39:39  -5.33  -3.82  -352.066099    3      1      
iter:   7  22:43:55  -5.75  -4.10  -352.065788    2      1      
iter:   8  22:48:11  -6.16  -4.22  -352.065572    2      1      
iter:   9  22:52:26  -6.58  -4.49  -352.065973    2      1      
iter:  10  22:56:31  -6.40  -4.07  -352.065445    2      1      
iter:  11  23:00:34  -6.58  -4.70  -352.065452    2      1      
iter:  12  23:04:14  -6.84  -4.78  -352.065496    2      1      
iter:  13  23:08:05  -7.24  -4.75  -352.065457    2      1      
iter:  14  23:12:21  -7.55  -4.80  -352.065484    2      1      

Converged after 14 iterations.

Dipole moment: (-55.095313, -37.494958, 0.053727) |e|*Ang

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

Kinetic:        +41.221483
Potential:     -251.451600
External:        +0.000000
XC:            -162.711351
Entropy (-ST):   -2.086000
Local:          +21.918984
--------------------------
Free energy:   -353.108484
Extrapolated:  -352.065484

Fermi level: -6.81789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85748    0.13283
  0   343     -6.84991    0.12875
  0   344     -6.80798    0.10561
  0   345     -6.77290    0.08653

  1   342     -6.82477    0.22986
  1   343     -6.80109    0.20360
  1   344     -6.78189    0.18265
  1   345     -6.77217    0.17229



Forces in eV/Ang:
  0 O     0.00024   -0.02244    0.92333
  1 Pd    0.00038   -0.00268   -0.18621
  2 Pd    0.00022    0.03821    0.34412
  3 O    -1.43938    0.00026   -0.73389
  4 O     1.43950    0.00008   -0.73362
  5 O    -0.00169   -0.04699   -1.18173
  6 O    -0.00025    0.00365    1.08136
  7 Pd   -0.00269    0.01598    0.27899
  8 Pd   -0.00240    0.13034    0.56163
  9 O    -1.17708    0.00401    0.08255
 10 O     1.17730    0.00467    0.08223
 11 O    -0.01036   -0.02330   -0.46585
 12 O     0.00586   -0.03800   -0.07885
 13 Pd   -0.00055   -0.01626   -0.00109
 14 Pd   -0.00475   -0.00965    0.00140
 15 O    -0.00634    0.01848    0.00354
 16 O     0.00503    0.02400    0.00795
 17 O    -0.00857   -0.01010    0.02202
 18 O    -0.00596    0.00118   -0.03169
 19 Pd   -0.01121   -0.06643   -0.00273
 20 Pd   -0.05934   -0.00885   -0.02474
 21 O     0.05275   -0.05537   -0.06142
 22 O    -0.02555   -0.05905   -0.07387
 23 O    -0.01216    0.00802    0.01964
 24 O     0.00027    0.00572    0.89418
 25 Pd    0.00012   -0.01252   -0.18819
 26 Pd    0.00025    0.00002    0.34661
 27 O    -1.44797    0.01341   -0.72979
 28 O     1.44825    0.01326   -0.72969
 29 O    -0.00111    0.00697   -1.22938
 30 O    -0.00019   -0.00065    1.13254
 31 Pd    0.00569   -0.03271    0.27446
 32 Pd   -0.00292   -0.03086    0.48378
 33 O    -1.19130   -0.02055    0.06204
 34 O     1.19229   -0.01997    0.05553
 35 O    -0.00532    0.01799   -0.48398
 36 O     0.01708    0.01167    0.04348
 37 Pd    0.02409   -0.00859    0.05360
 38 Pd    0.00274   -0.00582    0.02249
 39 O     0.00469    0.03284    0.02140
 40 O    -0.02998   -0.01015    0.01317
 41 O     0.00856    0.19685   -0.01995
 42 O    -0.00244   -0.00314   -0.00889
 43 Pd    0.11722    0.06299   -0.07046
 44 Pd    0.00601   -0.42848    1.02216
 45 O     0.00971    0.09928    0.07211
 46 O    -0.07284   -0.05214   -0.08812
 47 O    -0.12480   -0.06529    0.01183
 48 O    -0.00057    0.01703    0.91656
 49 Pd   -0.00028    0.01584   -0.18503
 50 Pd   -0.00012   -0.03796    0.34631
 51 O    -1.45069   -0.01380   -0.73050
 52 O     1.45084   -0.01352   -0.73042
 53 O    -0.00136    0.03807   -1.17995
 54 O     0.00125   -0.00370    1.08488
 55 Pd   -0.00357    0.01866    0.25946
 56 Pd    0.00107   -0.09399    0.41457
 57 O    -1.19790    0.01395    0.06935
 58 O     1.19929    0.01205    0.07093
 59 O    -0.00848   -0.00493   -0.44402
 60 O     0.00129    0.07847   -0.04554
 61 Pd   -0.00154   -0.05272    0.03220
 62 Pd   -0.00231   -0.01439    0.01014
 63 O     0.00261   -0.00481   -0.00392
 64 O     0.00255    0.00060   -0.00157
 65 O    -0.00205   -0.00228    0.01978
 66 O     0.00012    0.03765   -0.02993
 67 Pd    0.03513    0.00093    0.02733
 68 Pd   -0.03937   -0.17997    0.04007
 69 O    -0.00010   -0.13575    0.03523
 70 O    -0.02451   -0.03184   -0.01925
 71 O     0.00221    0.02045   -0.02022
 72 N    -0.00140    0.15532   -1.74489
 73 N    -0.01519   -0.13593    1.92322
 74 O     0.13255    0.42347   -0.44535
 75 H     0.07902    0.23381   -0.50021

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.239388    1.600045   23.485503    ( 0.0000,  0.0000,  0.0000)
  73 N      3.219352    1.540923   24.573551    ( 0.0000,  0.0000,  0.0000)
  74 O      3.031706    4.617777   23.168564    ( 0.0000,  0.0000,  0.0000)
  75 H      3.867026    4.339543   23.607172    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:41:51  -4.07   +inf  -352.093509    3      1      
iter:   2  23:45:55  -3.40  -2.84  -353.394014    3      1      
iter:   3  23:50:00  -3.74  -1.97  -352.066811    3      1      
iter:   4  23:53:50  -4.33  -3.21  -352.064565    3      1      
iter:   5  23:57:29  -5.02  -3.84  -352.063610    3      1      
iter:   6  00:01:09  -5.57  -4.04  -352.062791    2      1      
iter:   7  00:05:24  -5.84  -4.30  -352.062746    2      1      
iter:   8  00:09:39  -6.34  -4.24  -352.062470    2      1      
iter:   9  00:13:54  -6.34  -4.62  -352.062408    2      1      
iter:  10  00:18:06  -6.57  -4.72  -352.062457    2      1      
iter:  11  00:22:10  -7.19  -4.79  -352.062433    2      1      
iter:  12  00:26:03  -7.46  -4.77  -352.062355    2      1      

Converged after 12 iterations.

Dipole moment: (-55.095526, -37.496803, 0.052617) |e|*Ang

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

Kinetic:        +41.324200
Potential:     -251.534800
External:        +0.000000
XC:            -162.727237
Entropy (-ST):   -2.086214
Local:          +21.918590
--------------------------
Free energy:   -353.105462
Extrapolated:  -352.062355

Fermi level: -6.81874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85829    0.13280
  0   343     -6.85066    0.12869
  0   344     -6.80874    0.10556
  0   345     -6.77407    0.08670

  1   342     -6.82563    0.22987
  1   343     -6.80199    0.20365
  1   344     -6.78276    0.18266
  1   345     -6.77298    0.17225



Forces in eV/Ang:
  0 O     0.00024   -0.02236    0.92333
  1 Pd    0.00038   -0.00257   -0.18622
  2 Pd    0.00021    0.03840    0.34367
  3 O    -1.43904    0.00037   -0.73375
  4 O     1.43916    0.00019   -0.73348
  5 O    -0.00170   -0.04689   -1.18242
  6 O    -0.00025    0.00386    1.07981
  7 Pd   -0.00268    0.01613    0.27798
  8 Pd   -0.00242    0.13054    0.56035
  9 O    -1.17688    0.00418    0.08129
 10 O     1.17709    0.00484    0.08098
 11 O    -0.01037   -0.02312   -0.46770
 12 O     0.00588   -0.03811   -0.07972
 13 Pd   -0.00055   -0.01572   -0.00148
 14 Pd   -0.00478   -0.00950    0.00194
 15 O    -0.00595    0.01854    0.00315
 16 O     0.00466    0.02405    0.00756
 17 O    -0.00833   -0.01026    0.02103
 18 O    -0.00610    0.00077   -0.03268
 19 Pd   -0.01146   -0.06655   -0.00358
 20 Pd   -0.05908   -0.00792   -0.02690
 21 O     0.05256   -0.05415   -0.06268
 22 O    -0.02527   -0.05829   -0.07555
 23 O    -0.01249    0.00810    0.01907
 24 O     0.00027    0.00567    0.89423
 25 Pd    0.00012   -0.01241   -0.18817
 26 Pd    0.00025   -0.00009    0.34619
 27 O    -1.44767    0.01344   -0.72960
 28 O     1.44795    0.01329   -0.72951
 29 O    -0.00112    0.00692   -1.23022
 30 O    -0.00018   -0.00078    1.13093
 31 Pd    0.00568   -0.03260    0.27329
 32 Pd   -0.00292   -0.03090    0.48260
 33 O    -1.19113   -0.02042    0.06072
 34 O     1.19212   -0.01984    0.05420
 35 O    -0.00532    0.01786   -0.48580
 36 O     0.01711    0.01206    0.04241
 37 Pd    0.02411   -0.00961    0.05288
 38 Pd    0.00270   -0.00599    0.02274
 39 O     0.00487    0.03290    0.02113
 40 O    -0.03016   -0.01009    0.01289
 41 O     0.00833    0.19703   -0.02047
 42 O    -0.00251   -0.00298   -0.00977
 43 Pd    0.11713    0.06383   -0.07053
 44 Pd    0.00757   -0.43075    1.02856
 45 O     0.00817    0.09899    0.07332
 46 O    -0.07136   -0.05208   -0.08704
 47 O    -0.12447   -0.06506    0.01159
 48 O    -0.00057    0.01700    0.91645
 49 Pd   -0.00028    0.01562   -0.18505
 50 Pd   -0.00012   -0.03803    0.34574
 51 O    -1.45039   -0.01395   -0.73035
 52 O     1.45054   -0.01368   -0.73026
 53 O    -0.00137    0.03803   -1.18070
 54 O     0.00125   -0.00375    1.08355
 55 Pd   -0.00357    0.01838    0.25839
 56 Pd    0.00109   -0.09415    0.41364
 57 O    -1.19772    0.01363    0.06808
 58 O     1.19910    0.01173    0.06967
 59 O    -0.00848   -0.00497   -0.44574
 60 O     0.00126    0.07832   -0.04682
 61 Pd   -0.00169   -0.05228    0.03160
 62 Pd   -0.00228   -0.01437    0.01072
 63 O     0.00289   -0.00493   -0.00426
 64 O     0.00228    0.00045   -0.00188
 65 O    -0.00235   -0.00191    0.02104
 66 O     0.00014    0.03787   -0.03089
 67 Pd    0.03465    0.00051    0.02754
 68 Pd   -0.03908   -0.18066    0.03944
 69 O    -0.00079   -0.13655    0.03461
 70 O    -0.02368   -0.03300   -0.01959
 71 O     0.00214    0.02023   -0.02070
 72 N     0.00942    0.16972   -1.87354
 73 N    -0.02342   -0.14895    2.04190
 74 O     0.13367    0.41969   -0.45214
 75 H     0.07505    0.23545   -0.50434

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.238983    1.599336   23.487556    ( 0.0000,  0.0000,  0.0000)
  73 N      3.217659    1.536887   24.574778    ( 0.0000,  0.0000,  0.0000)
  74 O      3.031973    4.617451   23.169851    ( 0.0000,  0.0000,  0.0000)
  75 H      3.866479    4.335994   23.608181    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:04:17  -4.05   +inf  -352.153055    3      1      
iter:   2  01:07:56  -2.90  -2.59  -356.159632    3      1      
iter:   3  01:11:56  -3.32  -1.75  -352.121366    4      1      
iter:   4  01:16:13  -3.65  -2.63  -352.065793    3      1      
iter:   5  01:20:28  -4.39  -3.45  -352.062432    3      1      
iter:   6  01:24:43  -5.08  -3.74  -352.060786    3      1      
iter:   7  01:28:57  -5.33  -3.79  -352.060188    3      1      
iter:   8  01:33:11  -5.77  -4.25  -352.059655    2      1      
iter:   9  01:37:21  -6.42  -4.44  -352.059456    2      1      
iter:  10  01:41:24  -6.65  -4.40  -352.059575    2      1      
iter:  11  01:45:22  -7.00  -4.52  -352.059610    2      1      
iter:  12  01:48:59  -7.16  -4.44  -352.059365    2      1      
iter:  13  01:52:47  -6.84  -4.41  -352.059526    2      1      
iter:  14  01:57:02  -6.93  -4.67  -352.059404    2      1      
iter:  15  02:01:17  -7.28  -4.81  -352.059404    2      1      
iter:  16  02:05:31  -7.70  -4.92  -352.059420    2      1      

Converged after 16 iterations.

Dipole moment: (-55.095746, -37.498525, 0.052083) |e|*Ang

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

Kinetic:        +41.350222
Potential:     -251.551858
External:        +0.000000
XC:            -162.732391
Entropy (-ST):   -2.086275
Local:          +21.917745
--------------------------
Free energy:   -353.102557
Extrapolated:  -352.059420

Fermi level: -6.81950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85915    0.13285
  0   343     -6.85149    0.12873
  0   344     -6.80956    0.10559
  0   345     -6.77526    0.08693

  1   342     -6.82639    0.22987
  1   343     -6.80273    0.20362
  1   344     -6.78346    0.18260
  1   345     -6.77373    0.17223



Forces in eV/Ang:
  0 O     0.00024   -0.02235    0.92306
  1 Pd    0.00038   -0.00220   -0.18581
  2 Pd    0.00021    0.03839    0.34339
  3 O    -1.43942    0.00063   -0.73355
  4 O     1.43954    0.00045   -0.73327
  5 O    -0.00170   -0.04693   -1.18177
  6 O    -0.00025    0.00381    1.07864
  7 Pd   -0.00268    0.01650    0.27748
  8 Pd   -0.00243    0.13052    0.55993
  9 O    -1.17693    0.00450    0.08189
 10 O     1.17715    0.00516    0.08157
 11 O    -0.01038   -0.02310   -0.46708
 12 O     0.00591   -0.03798   -0.07935
 13 Pd   -0.00056   -0.01478   -0.00252
 14 Pd   -0.00476   -0.00942    0.00115
 15 O    -0.00602    0.01877    0.00342
 16 O     0.00470    0.02427    0.00782
 17 O    -0.00835   -0.01021    0.01815
 18 O    -0.00602    0.00097   -0.03199
 19 Pd   -0.01134   -0.06618   -0.00165
 20 Pd   -0.05923   -0.00881   -0.02381
 21 O     0.05184   -0.05315   -0.05974
 22 O    -0.02471   -0.05686   -0.07217
 23 O    -0.01221    0.00776    0.02039
 24 O     0.00027    0.00550    0.89372
 25 Pd    0.00013   -0.01283   -0.18775
 26 Pd    0.00025   -0.00044    0.34573
 27 O    -1.44805    0.01314   -0.72939
 28 O     1.44832    0.01298   -0.72930
 29 O    -0.00110    0.00690   -1.22939
 30 O    -0.00018   -0.00109    1.13057
 31 Pd    0.00568   -0.03299    0.27283
 32 Pd   -0.00292   -0.03131    0.48250
 33 O    -1.19116   -0.02081    0.06138
 34 O     1.19216   -0.02024    0.05486
 35 O    -0.00532    0.01747   -0.48503
 36 O     0.01703    0.01199    0.04266
 37 Pd    0.02404   -0.01097    0.05200
 38 Pd    0.00273   -0.00628    0.02205
 39 O     0.00475    0.03262    0.02135
 40 O    -0.02999   -0.01040    0.01306
 41 O     0.00831    0.19742   -0.01817
 42 O    -0.00242   -0.00307   -0.00928
 43 Pd    0.11745    0.06373   -0.06964
 44 Pd    0.00832   -0.43374    1.03511
 45 O     0.00837    0.09774    0.07424
 46 O    -0.07155   -0.05306   -0.08474
 47 O    -0.12408   -0.06569    0.01180
 48 O    -0.00057    0.01718    0.91597
 49 Pd   -0.00029    0.01566   -0.18481
 50 Pd   -0.00012   -0.03768    0.34527
 51 O    -1.45066   -0.01392   -0.73028
 52 O     1.45080   -0.01364   -0.73019
 53 O    -0.00135    0.03808   -1.17997
 54 O     0.00125   -0.00337    1.08319
 55 Pd   -0.00357    0.01840    0.25802
 56 Pd    0.00111   -0.09372    0.41344
 57 O    -1.19769    0.01369    0.06864
 58 O     1.19907    0.01180    0.07022
 59 O    -0.00847   -0.00459   -0.44515
 60 O     0.00125    0.07808   -0.04663
 61 Pd   -0.00182   -0.05186    0.03062
 62 Pd   -0.00230   -0.01416    0.01019
 63 O     0.00278   -0.00487   -0.00404
 64 O     0.00241    0.00050   -0.00166
 65 O    -0.00202   -0.00189    0.01919
 66 O     0.00008    0.03775   -0.03043
 67 Pd    0.03430    0.00067    0.02796
 68 Pd   -0.03888   -0.18021    0.04209
 69 O    -0.00004   -0.13556    0.03557
 70 O    -0.02409   -0.03300   -0.01765
 71 O     0.00224    0.02090   -0.01970
 72 N     0.02052    0.17446   -1.98819
 73 N    -0.03243   -0.15907    2.13825
 74 O     0.14274    0.42615   -0.46342
 75 H     0.07372    0.24457   -0.50845

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.238814    1.598557   23.489405    ( 0.0000,  0.0000,  0.0000)
  73 N      3.215773    1.533379   24.575903    ( 0.0000,  0.0000,  0.0000)
  74 O      3.032341    4.617203   23.171190    ( 0.0000,  0.0000,  0.0000)
  75 H      3.865921    4.332581   23.609311    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:41:24  -4.22   +inf  -352.069267    3      1      
iter:   2  02:45:41  -3.84  -3.07  -352.499725    3      1      
iter:   3  02:49:56  -4.15  -2.19  -352.058207    3      1      
iter:   4  02:54:11  -4.94  -3.68  -352.056929    3      1      
iter:   5  02:58:26  -5.50  -3.98  -352.057046    2      1      
iter:   6  03:02:41  -5.99  -4.34  -352.056531    2      1      
iter:   7  03:06:55  -6.23  -4.51  -352.056594    2      1      
iter:   8  03:10:58  -6.49  -4.38  -352.056471    2      1      
iter:   9  03:15:01  -6.48  -4.76  -352.056492    2      1      
iter:  10  03:18:56  -6.95  -4.93  -352.056497    2      1      
iter:  11  03:22:34  -7.35  -4.94  -352.056543    2      1      
iter:  12  03:26:35  -7.50  -4.85  -352.056379    2      1      

Converged after 12 iterations.

Dipole moment: (-55.095943, -37.499813, 0.050641) |e|*Ang

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

Kinetic:        +41.459811
Potential:     -251.645771
External:        +0.000000
XC:            -162.745081
Entropy (-ST):   -2.086616
Local:          +21.917970
--------------------------
Free energy:   -353.099686
Extrapolated:  -352.056379

Fermi level: -6.82024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.85981    0.13281
  0   343     -6.85201    0.12862
  0   344     -6.81011    0.10549
  0   345     -6.77614    0.08700

  1   342     -6.82709    0.22983
  1   343     -6.80348    0.20365
  1   344     -6.78426    0.18267
  1   345     -6.77449    0.17226



Forces in eV/Ang:
  0 O     0.00024   -0.02226    0.92300
  1 Pd    0.00038   -0.00214   -0.18617
  2 Pd    0.00021    0.03863    0.34398
  3 O    -1.43918    0.00064   -0.73395
  4 O     1.43930    0.00045   -0.73367
  5 O    -0.00170   -0.04688   -1.18218
  6 O    -0.00024    0.00412    1.08161
  7 Pd   -0.00268    0.01654    0.27884
  8 Pd   -0.00245    0.13090    0.56095
  9 O    -1.17692    0.00448    0.08179
 10 O     1.17714    0.00515    0.08148
 11 O    -0.01038   -0.02280   -0.46716
 12 O     0.00592   -0.03806   -0.07884
 13 Pd   -0.00062   -0.01439   -0.00191
 14 Pd   -0.00476   -0.00917    0.00203
 15 O    -0.00594    0.01883    0.00338
 16 O     0.00463    0.02435    0.00776
 17 O    -0.00830   -0.01021    0.01864
 18 O    -0.00611    0.00096   -0.03244
 19 Pd   -0.01144   -0.06608   -0.00135
 20 Pd   -0.05867   -0.00855   -0.02481
 21 O     0.05074   -0.05184   -0.06041
 22 O    -0.02359   -0.05550   -0.07290
 23 O    -0.01223    0.00798    0.01990
 24 O     0.00027    0.00551    0.89382
 25 Pd    0.00014   -0.01258   -0.18797
 26 Pd    0.00025   -0.00046    0.34645
 27 O    -1.44789    0.01338   -0.72963
 28 O     1.44816    0.01322   -0.72954
 29 O    -0.00111    0.00687   -1.22990
 30 O    -0.00017   -0.00109    1.13306
 31 Pd    0.00567   -0.03271    0.27405
 32 Pd   -0.00291   -0.03131    0.48356
 33 O    -1.19124   -0.02053    0.06133
 34 O     1.19224   -0.01996    0.05482
 35 O    -0.00532    0.01743   -0.48521
 36 O     0.01708    0.01223    0.04341
 37 Pd    0.02395   -0.01156    0.05236
 38 Pd    0.00268   -0.00634    0.02297
 39 O     0.00485    0.03272    0.02160
 40 O    -0.03007   -0.01028    0.01324
 41 O     0.00788    0.19758   -0.01801
 42 O    -0.00254   -0.00302   -0.00961
 43 Pd    0.11761    0.06471   -0.06904
 44 Pd    0.01034   -0.43579    1.04222
 45 O     0.00733    0.09734    0.07559
 46 O    -0.07036   -0.05311   -0.08201
 47 O    -0.12301   -0.06579    0.01116
 48 O    -0.00057    0.01708    0.91590
 49 Pd   -0.00029    0.01535   -0.18505
 50 Pd   -0.00012   -0.03791    0.34579
 51 O    -1.45046   -0.01415   -0.73056
 52 O     1.45060   -0.01387   -0.73048
 53 O    -0.00135    0.03806   -1.18047
 54 O     0.00125   -0.00369    1.08625
 55 Pd   -0.00357    0.01809    0.25928
 56 Pd    0.00113   -0.09409    0.41460
 57 O    -1.19772    0.01342    0.06847
 58 O     1.19909    0.01153    0.07005
 59 O    -0.00851   -0.00487   -0.44517
 60 O     0.00125    0.07803   -0.04655
 61 Pd   -0.00197   -0.05185    0.03102
 62 Pd   -0.00225   -0.01436    0.01104
 63 O     0.00283   -0.00503   -0.00398
 64 O     0.00237    0.00028   -0.00159
 65 O    -0.00227   -0.00171    0.02125
 66 O     0.00026    0.03767   -0.03088
 67 Pd    0.03395   -0.00004    0.02858
 68 Pd   -0.03866   -0.18062    0.04158
 69 O    -0.00078   -0.13617    0.03535
 70 O    -0.02310   -0.03424   -0.01718
 71 O     0.00224    0.02069   -0.02012
 72 N     0.03145    0.17522   -2.07393
 73 N    -0.04174   -0.16215    2.21045
 74 O     0.13603    0.42068   -0.47256
 75 H     0.07205    0.24323   -0.50940

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.238875    1.597667   23.491228    ( 0.0000,  0.0000,  0.0000)
  73 N      3.213705    1.530450   24.576807    ( 0.0000,  0.0000,  0.0000)
  74 O      3.032649    4.616985   23.172547    ( 0.0000,  0.0000,  0.0000)
  75 H      3.865406    4.329209   23.610475    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:10:53  -4.01   +inf  -352.250459    3      1      
iter:   2  04:14:32  -2.56  -2.42  -360.196542    3      1      
iter:   3  04:18:18  -3.05  -1.63  -352.270395    4      1      
iter:   4  04:22:34  -3.31  -2.37  -352.065295    4      1      
iter:   5  04:26:50  -4.08  -3.26  -352.058115    3      1      
iter:   6  04:30:57  -4.83  -3.50  -352.055680    3      1      
iter:   7  04:34:52  -5.05  -3.59  -352.053877    3      1      
iter:   8  04:38:30  -5.36  -4.01  -352.053347    3      1      
iter:   9  04:42:09  -6.16  -4.20  -352.053041    2      1      
iter:  10  04:46:03  -6.49  -4.18  -352.053165    2      1      
iter:  11  04:50:20  -6.71  -4.37  -352.053021    2      1      
iter:  12  04:54:35  -6.67  -4.29  -352.052706    2      1      
iter:  13  04:58:42  -6.85  -4.09  -352.052862    2      1      
iter:  14  05:02:43  -7.02  -4.45  -352.052878    2      1      
iter:  15  05:06:22  -7.03  -4.70  -352.052748    2      1      
iter:  16  05:10:00  -7.12  -4.39  -352.052860    2      1      
iter:  17  05:14:00  -7.68  -4.82  -352.052850    2      1      

Converged after 17 iterations.

Dipole moment: (-55.096087, -37.501678, 0.050433) |e|*Ang

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

Kinetic:        +41.463680
Potential:     -251.640350
External:        +0.000000
XC:            -162.750550
Entropy (-ST):   -2.086619
Local:          +21.917679
--------------------------
Free energy:   -353.096160
Extrapolated:  -352.052850

Fermi level: -6.82079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86046    0.13286
  0   343     -6.85271    0.12869
  0   344     -6.81077    0.10555
  0   345     -6.77720    0.08727

  1   342     -6.82757    0.22975
  1   343     -6.80391    0.20351
  1   344     -6.78475    0.18261
  1   345     -6.77510    0.17232



Forces in eV/Ang:
  0 O     0.00024   -0.02241    0.92197
  1 Pd    0.00038   -0.00286   -0.18488
  2 Pd    0.00021    0.03824    0.34336
  3 O    -1.43899    0.00022   -0.73356
  4 O     1.43911    0.00004   -0.73329
  5 O    -0.00169   -0.04697   -1.18116
  6 O    -0.00024    0.00362    1.08118
  7 Pd   -0.00268    0.01596    0.27771
  8 Pd   -0.00245    0.13024    0.55957
  9 O    -1.17681    0.00396    0.08212
 10 O     1.17703    0.00464    0.08180
 11 O    -0.01039   -0.02330   -0.46714
 12 O     0.00597   -0.03818   -0.07897
 13 Pd   -0.00066   -0.01441   -0.00342
 14 Pd   -0.00476   -0.00955    0.00093
 15 O    -0.00614    0.01846    0.00353
 16 O     0.00481    0.02398    0.00796
 17 O    -0.00847   -0.01001    0.01476
 18 O    -0.00601    0.00092   -0.03207
 19 Pd   -0.01150   -0.06644   -0.00200
 20 Pd   -0.05813   -0.00991   -0.02476
 21 O     0.05094   -0.05191   -0.05869
 22 O    -0.02381   -0.05508   -0.07053
 23 O    -0.01209    0.00775    0.01988
 24 O     0.00026    0.00569    0.89285
 25 Pd    0.00014   -0.01242   -0.18692
 26 Pd    0.00025    0.00005    0.34587
 27 O    -1.44761    0.01342   -0.72947
 28 O     1.44788    0.01327   -0.72938
 29 O    -0.00109    0.00693   -1.22890
 30 O    -0.00018   -0.00057    1.13237
 31 Pd    0.00566   -0.03261    0.27308
 32 Pd   -0.00290   -0.03044    0.48227
 33 O    -1.19103   -0.02045    0.06164
 34 O     1.19204   -0.01988    0.05512
 35 O    -0.00533    0.01804   -0.48506
 36 O     0.01702    0.01302    0.04280
 37 Pd    0.02384   -0.01241    0.05115
 38 Pd    0.00274   -0.00583    0.02163
 39 O     0.00473    0.03282    0.02134
 40 O    -0.02990   -0.01023    0.01315
 41 O     0.00794    0.19808   -0.01525
 42 O    -0.00240   -0.00306   -0.00917
 43 Pd    0.11742    0.06502   -0.07000
 44 Pd    0.01146   -0.43793    1.04790
 45 O     0.00775    0.09664    0.07551
 46 O    -0.07063   -0.05357   -0.08142
 47 O    -0.12328   -0.06583    0.01105
 48 O    -0.00057    0.01703    0.91519
 49 Pd   -0.00030    0.01591   -0.18374
 50 Pd   -0.00012   -0.03802    0.34547
 51 O    -1.45031   -0.01376   -0.73014
 52 O     1.45046   -0.01349   -0.73005
 53 O    -0.00133    0.03807   -1.17966
 54 O     0.00125   -0.00375    1.08468
 55 Pd   -0.00357    0.01857    0.25815
 56 Pd    0.00116   -0.09425    0.41328
 57 O    -1.19761    0.01387    0.06879
 58 O     1.19899    0.01198    0.07038
 59 O    -0.00848   -0.00498   -0.44517
 60 O     0.00123    0.07715   -0.04712
 61 Pd   -0.00215   -0.05084    0.02932
 62 Pd   -0.00227   -0.01449    0.00968
 63 O     0.00257   -0.00475   -0.00404
 64 O     0.00267    0.00059   -0.00165
 65 O    -0.00199   -0.00200    0.01823
 66 O     0.00015    0.03767   -0.03048
 67 Pd    0.03348    0.00039    0.02794
 68 Pd   -0.03841   -0.18075    0.04199
 69 O     0.00011   -0.13516    0.03635
 70 O    -0.02360   -0.03403   -0.01535
 71 O     0.00227    0.02072   -0.02012
 72 N     0.04443    0.17596   -2.18689
 73 N    -0.04562   -0.16374    2.32689
 74 O     0.14259    0.42230   -0.48173
 75 H     0.06795    0.24762   -0.51347

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.239380    1.596474   23.492562    ( 0.0000,  0.0000,  0.0000)
  73 N      3.211403    1.528645   24.578128    ( 0.0000,  0.0000,  0.0000)
  74 O      3.033136    4.616863   23.173937    ( 0.0000,  0.0000,  0.0000)
  75 H      3.864838    4.326014   23.611794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:35:35  -4.32   +inf  -352.073930    2      1      
iter:   2  05:39:13  -3.56  -2.93  -352.965327    3      1      
iter:   3  05:43:06  -3.87  -2.05  -352.054687    3      1      
iter:   4  05:47:21  -4.49  -3.30  -352.052739    3      1      
iter:   5  05:51:35  -5.31  -4.04  -352.051886    2      1      
iter:   6  05:55:49  -5.72  -4.19  -352.051134    3      1      
iter:   7  06:00:04  -6.22  -4.55  -352.051068    2      1      
iter:   8  06:04:08  -6.49  -4.67  -352.051396    2      1      
iter:   9  06:08:11  -7.14  -4.23  -352.050908    2      1      
iter:  10  06:11:59  -6.89  -4.27  -352.051044    2      1      
iter:  11  06:15:36  -7.01  -4.89  -352.051022    2      1      
iter:  12  06:19:28  -7.26  -4.80  -352.051084    2      1      
iter:  13  06:23:42  -7.57  -4.82  -352.051073    2      1      

Converged after 13 iterations.

Dipole moment: (-55.096170, -37.502529, 0.049729) |e|*Ang

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

Kinetic:        +41.478667
Potential:     -251.659297
External:        +0.000000
XC:            -162.743934
Entropy (-ST):   -2.086650
Local:          +21.916815
--------------------------
Free energy:   -353.094398
Extrapolated:  -352.051073

Fermi level: -6.82162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86132    0.13288
  0   343     -6.85362    0.12874
  0   344     -6.81167    0.10559
  0   345     -6.77834    0.08743

  1   342     -6.82845    0.22981
  1   343     -6.80480    0.20358
  1   344     -6.78550    0.18252
  1   345     -6.77583    0.17221



Forces in eV/Ang:
  0 O     0.00024   -0.02219    0.92263
  1 Pd    0.00037   -0.00226   -0.18620
  2 Pd    0.00021    0.03870    0.34390
  3 O    -1.43962    0.00065   -0.73386
  4 O     1.43974    0.00047   -0.73358
  5 O    -0.00170   -0.04694   -1.18150
  6 O    -0.00024    0.00415    1.07800
  7 Pd   -0.00267    0.01658    0.27747
  8 Pd   -0.00246    0.13096    0.55963
  9 O    -1.17708    0.00455    0.08167
 10 O     1.17730    0.00523    0.08135
 11 O    -0.01039   -0.02277   -0.46746
 12 O     0.00593   -0.03754   -0.07902
 13 Pd   -0.00075   -0.01351   -0.00401
 14 Pd   -0.00475   -0.00919    0.00044
 15 O    -0.00595    0.01885    0.00318
 16 O     0.00463    0.02440    0.00761
 17 O    -0.00849   -0.00958    0.01368
 18 O    -0.00600    0.00117   -0.03174
 19 Pd   -0.01161   -0.06604    0.00059
 20 Pd   -0.05699   -0.01103   -0.02240
 21 O     0.05083   -0.05120   -0.05784
 22 O    -0.02360   -0.05379   -0.06910
 23 O    -0.01192    0.00759    0.02276
 24 O     0.00027    0.00544    0.89345
 25 Pd    0.00015   -0.01246   -0.18803
 26 Pd    0.00025   -0.00047    0.34634
 27 O    -1.44833    0.01338   -0.72955
 28 O     1.44860    0.01323   -0.72946
 29 O    -0.00109    0.00681   -1.22915
 30 O    -0.00017   -0.00116    1.12922
 31 Pd    0.00566   -0.03271    0.27270
 32 Pd   -0.00290   -0.03117    0.48258
 33 O    -1.19139   -0.02057    0.06117
 34 O     1.19240   -0.02000    0.05467
 35 O    -0.00533    0.01742   -0.48535
 36 O     0.01698    0.01252    0.04267
 37 Pd    0.02366   -0.01359    0.05029
 38 Pd    0.00270   -0.00631    0.02113
 39 O     0.00490    0.03267    0.02099
 40 O    -0.03004   -0.01037    0.01262
 41 O     0.00786    0.19826   -0.01426
 42 O    -0.00236   -0.00321   -0.00897
 43 Pd    0.11750    0.06528   -0.06818
 44 Pd    0.01350   -0.44067    1.05531
 45 O     0.00683    0.09599    0.07786
 46 O    -0.06956   -0.05393   -0.07837
 47 O    -0.12294   -0.06635    0.01198
 48 O    -0.00057    0.01709    0.91553
 49 Pd   -0.00030    0.01535   -0.18506
 50 Pd   -0.00012   -0.03796    0.34568
 51 O    -1.45093   -0.01419   -0.73045
 52 O     1.45108   -0.01391   -0.73036
 53 O    -0.00132    0.03818   -1.17990
 54 O     0.00125   -0.00364    1.08254
 55 Pd   -0.00357    0.01805    0.25792
 56 Pd    0.00116   -0.09426    0.41381
 57 O    -1.19790    0.01336    0.06832
 58 O     1.19927    0.01147    0.06991
 59 O    -0.00848   -0.00486   -0.44547
 60 O     0.00114    0.07696   -0.04706
 61 Pd   -0.00216   -0.05073    0.02862
 62 Pd   -0.00229   -0.01438    0.00943
 63 O     0.00280   -0.00499   -0.00431
 64 O     0.00238    0.00029   -0.00191
 65 O    -0.00189   -0.00201    0.01790
 66 O     0.00010    0.03756   -0.03013
 67 Pd    0.03306    0.00008    0.02885
 68 Pd   -0.03819   -0.18014    0.04437
 69 O     0.00040   -0.13498    0.03640
 70 O    -0.02353   -0.03472   -0.01465
 71 O     0.00225    0.02135   -0.01846
 72 N     0.05831    0.16042   -2.17168
 73 N    -0.04282   -0.16103    2.29873
 74 O     0.13382    0.41562   -0.48594
 75 H     0.06983    0.24569   -0.51310

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240043    1.595101   23.494087    ( 0.0000,  0.0000,  0.0000)
  73 N      3.209151    1.527339   24.579049    ( 0.0000,  0.0000,  0.0000)
  74 O      3.033532    4.616757   23.175394    ( 0.0000,  0.0000,  0.0000)
  75 H      3.864341    4.322864   23.613114    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:54:35  -4.35   +inf  -352.050356    3      1      
iter:   2  06:58:38  -3.99  -3.15  -352.391088    3      1      
iter:   3  07:02:18  -4.24  -2.29  -352.048272    3      1      
iter:   4  07:05:57  -5.07  -4.03  -352.047979    3      1      
iter:   5  07:09:36  -5.65  -4.26  -352.047840    3      1      
iter:   6  07:13:44  -6.11  -4.37  -352.047659    2      1      
iter:   7  07:17:59  -6.55  -4.68  -352.047856    2      1      
iter:   8  07:22:15  -6.65  -4.42  -352.047464    2      1      
iter:   9  07:26:27  -6.91  -4.18  -352.047767    2      1      
iter:  10  07:30:30  -6.77  -4.65  -352.047691    2      1      
iter:  11  07:34:19  -7.06  -4.96  -352.047725    2      1      
iter:  12  07:37:58  -7.64  -4.92  -352.047695    2      1      

Converged after 12 iterations.

Dipole moment: (-55.096110, -37.503300, 0.048693) |e|*Ang

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

Kinetic:        +41.597461
Potential:     -251.762689
External:        +0.000000
XC:            -162.757085
Entropy (-ST):   -2.086851
Local:          +21.918044
--------------------------
Free energy:   -353.091121
Extrapolated:  -352.047695

Fermi level: -6.82194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86167    0.13290
  0   343     -6.85387    0.12870
  0   344     -6.81186    0.10552
  0   345     -6.77890    0.08756

  1   342     -6.82863    0.22966
  1   343     -6.80494    0.20339
  1   344     -6.78590    0.18261
  1   345     -6.77630    0.17238



Forces in eV/Ang:
  0 O     0.00024   -0.02248    0.92277
  1 Pd    0.00037   -0.00269   -0.18470
  2 Pd    0.00021    0.03829    0.34546
  3 O    -1.43949    0.00031   -0.73327
  4 O     1.43961    0.00012   -0.73300
  5 O    -0.00170   -0.04707   -1.18056
  6 O    -0.00024    0.00357    1.08174
  7 Pd   -0.00268    0.01608    0.27921
  8 Pd   -0.00247    0.13035    0.56112
  9 O    -1.17700    0.00403    0.08291
 10 O     1.17722    0.00471    0.08261
 11 O    -0.01039   -0.02334   -0.46642
 12 O     0.00598   -0.03816   -0.07719
 13 Pd   -0.00086   -0.01377   -0.00360
 14 Pd   -0.00476   -0.00960    0.00049
 15 O    -0.00591    0.01848    0.00389
 16 O     0.00460    0.02405    0.00825
 17 O    -0.00883   -0.00950    0.01252
 18 O    -0.00599    0.00103   -0.03134
 19 Pd   -0.01177   -0.06664   -0.00174
 20 Pd   -0.05541   -0.01295   -0.02699
 21 O     0.05104   -0.05164   -0.05977
 22 O    -0.02367   -0.05371   -0.07026
 23 O    -0.01186    0.00746    0.02001
 24 O     0.00027    0.00567    0.89359
 25 Pd    0.00015   -0.01251   -0.18668
 26 Pd    0.00024   -0.00009    0.34789
 27 O    -1.44812    0.01335   -0.72923
 28 O     1.44839    0.01320   -0.72914
 29 O    -0.00110    0.00693   -1.22826
 30 O    -0.00017   -0.00064    1.13318
 31 Pd    0.00565   -0.03270    0.27464
 32 Pd   -0.00288   -0.03052    0.48413
 33 O    -1.19127   -0.02060    0.06249
 34 O     1.19228   -0.02002    0.05599
 35 O    -0.00534    0.01794   -0.48428
 36 O     0.01705    0.01342    0.04428
 37 Pd    0.02351   -0.01433    0.05058
 38 Pd    0.00267   -0.00591    0.02115
 39 O     0.00501    0.03266    0.02175
 40 O    -0.03012   -0.01038    0.01333
 41 O     0.00746    0.19866   -0.01196
 42 O    -0.00236   -0.00311   -0.00855
 43 Pd    0.11725    0.06598   -0.07012
 44 Pd    0.01524   -0.44184    1.05974
 45 O     0.00627    0.09617    0.07817
 46 O    -0.06872   -0.05358   -0.07756
 47 O    -0.12280   -0.06593    0.01041
 48 O    -0.00057    0.01714    0.91593
 49 Pd   -0.00031    0.01584   -0.18359
 50 Pd   -0.00012   -0.03793    0.34746
 51 O    -1.45078   -0.01379   -0.72990
 52 O     1.45093   -0.01351   -0.72981
 53 O    -0.00131    0.03818   -1.17923
 54 O     0.00125   -0.00361    1.08562
 55 Pd   -0.00357    0.01855    0.25972
 56 Pd    0.00119   -0.09428    0.41516
 57 O    -1.19783    0.01393    0.06957
 58 O     1.19921    0.01204    0.07117
 59 O    -0.00847   -0.00482   -0.44446
 60 O     0.00115    0.07666   -0.04591
 61 Pd   -0.00230   -0.04973    0.02895
 62 Pd   -0.00226   -0.01438    0.00944
 63 O     0.00284   -0.00457   -0.00367
 64 O     0.00235    0.00066   -0.00132
 65 O    -0.00209   -0.00193    0.01827
 66 O     0.00014    0.03751   -0.02953
 67 Pd    0.03262    0.00027    0.02804
 68 Pd   -0.03794   -0.18050    0.04137
 69 O     0.00026   -0.13491    0.03583
 70 O    -0.02299   -0.03526   -0.01452
 71 O     0.00225    0.02099   -0.02037
 72 N     0.07304    0.14660   -2.23820
 73 N    -0.03966   -0.16478    2.37265
 74 O     0.12460    0.40540   -0.48696
 75 H     0.06597    0.24522   -0.51539

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240457    1.594016   23.495746    ( 0.0000,  0.0000,  0.0000)
  73 N      3.206935    1.525449   24.579826    ( 0.0000,  0.0000,  0.0000)
  74 O      3.033912    4.616643   23.176897    ( 0.0000,  0.0000,  0.0000)
  75 H      3.863822    4.319649   23.614402    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:14:51  -4.29   +inf  -352.051124    3      1      
iter:   2  08:18:48  -4.23  -3.12  -352.079943    4      1      
iter:   3  08:23:03  -4.45  -2.75  -352.067798    3      1      
iter:   4  08:27:15  -5.01  -2.91  -352.044105    3      1      
iter:   5  08:31:19  -5.77  -4.28  -352.043793    2      1      
iter:   6  08:35:11  -6.19  -4.45  -352.043841    2      1      
iter:   7  08:38:49  -6.36  -4.28  -352.043832    2      1      
iter:   8  08:42:27  -6.69  -4.39  -352.043754    2      1      
iter:   9  08:46:29  -6.75  -4.48  -352.043574    2      1      
iter:  10  08:50:44  -7.39  -4.49  -352.043761    2      1      
iter:  11  08:54:59  -7.17  -4.66  -352.043643    2      1      
iter:  12  08:59:11  -7.50  -4.82  -352.043738    2      1      

Converged after 12 iterations.

Dipole moment: (-55.096138, -37.504197, 0.047950) |e|*Ang

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

Kinetic:        +41.720089
Potential:     -251.865033
External:        +0.000000
XC:            -162.774349
Entropy (-ST):   -2.086875
Local:          +21.918992
--------------------------
Free energy:   -353.087175
Extrapolated:  -352.043738

Fermi level: -6.82310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86281    0.13289
  0   343     -6.85512    0.12875
  0   344     -6.81317    0.10560
  0   345     -6.78046    0.08778

  1   342     -6.82996    0.22984
  1   343     -6.80634    0.20364
  1   344     -6.78691    0.18245
  1   345     -6.77719    0.17209



Forces in eV/Ang:
  0 O     0.00024   -0.02247    0.92289
  1 Pd    0.00037   -0.00305   -0.18577
  2 Pd    0.00021    0.03810    0.34457
  3 O    -1.43985    0.00018   -0.73371
  4 O     1.43997    0.00000   -0.73343
  5 O    -0.00170   -0.04694   -1.18141
  6 O    -0.00024    0.00351    1.07729
  7 Pd   -0.00267    0.01587    0.27734
  8 Pd   -0.00248    0.13019    0.55946
  9 O    -1.17697    0.00388    0.08197
 10 O     1.17719    0.00455    0.08166
 11 O    -0.01039   -0.02341   -0.46717
 12 O     0.00598   -0.03795   -0.07763
 13 Pd   -0.00093   -0.01361   -0.00413
 14 Pd   -0.00478   -0.00982    0.00071
 15 O    -0.00590    0.01837    0.00366
 16 O     0.00461    0.02397    0.00818
 17 O    -0.00912   -0.00915    0.01149
 18 O    -0.00604    0.00107   -0.03101
 19 Pd   -0.01196   -0.06686   -0.00124
 20 Pd   -0.05431   -0.01416   -0.02734
 21 O     0.05067   -0.05117   -0.05972
 22 O    -0.02320   -0.05287   -0.06982
 23 O    -0.01183    0.00737    0.01963
 24 O     0.00027    0.00571    0.89376
 25 Pd    0.00016   -0.01244   -0.18781
 26 Pd    0.00024    0.00014    0.34703
 27 O    -1.44839    0.01339   -0.72973
 28 O     1.44867    0.01324   -0.72964
 29 O    -0.00109    0.00677   -1.22921
 30 O    -0.00017   -0.00050    1.12858
 31 Pd    0.00564   -0.03264    0.27268
 32 Pd   -0.00287   -0.03017    0.48247
 33 O    -1.19119   -0.02051    0.06152
 34 O     1.19221   -0.01994    0.05500
 35 O    -0.00534    0.01809   -0.48496
 36 O     0.01703    0.01398    0.04337
 37 Pd    0.02337   -0.01517    0.05026
 38 Pd    0.00267   -0.00564    0.02134
 39 O     0.00508    0.03275    0.02165
 40 O    -0.03015   -0.01032    0.01330
 41 O     0.00713    0.19884   -0.00986
 42 O    -0.00232   -0.00322   -0.00813
 43 Pd    0.11728    0.06657   -0.06967
 44 Pd    0.01635   -0.44352    1.06615
 45 O     0.00577    0.09566    0.07859
 46 O    -0.06806   -0.05349   -0.07590
 47 O    -0.12201   -0.06590    0.00996
 48 O    -0.00056    0.01709    0.91612
 49 Pd   -0.00032    0.01611   -0.18463
 50 Pd   -0.00012   -0.03797    0.34666
 51 O    -1.45115   -0.01371   -0.73031
 52 O     1.45130   -0.01343   -0.73022
 53 O    -0.00132    0.03819   -1.18028
 54 O     0.00125   -0.00369    1.08064
 55 Pd   -0.00357    0.01871    0.25777
 56 Pd    0.00121   -0.09446    0.41364
 57 O    -1.19782    0.01400    0.06860
 58 O     1.19919    0.01211    0.07019
 59 O    -0.00848   -0.00490   -0.44522
 60 O     0.00118    0.07587   -0.04670
 61 Pd   -0.00239   -0.04901    0.02839
 62 Pd   -0.00226   -0.01444    0.00944
 63 O     0.00284   -0.00455   -0.00391
 64 O     0.00236    0.00065   -0.00142
 65 O    -0.00197   -0.00218    0.01840
 66 O     0.00020    0.03754   -0.02909
 67 Pd    0.03234    0.00023    0.02875
 68 Pd   -0.03772   -0.18059    0.04153
 69 O     0.00014   -0.13467    0.03543
 70 O    -0.02263   -0.03593   -0.01396
 71 O     0.00230    0.02092   -0.02065
 72 N     0.08649    0.14951   -2.35026
 73 N    -0.03033   -0.17468    2.48481
 74 O     0.11775    0.39934   -0.49083
 75 H     0.06350    0.24597   -0.51780

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240465    1.593564   23.497137    ( 0.0000,  0.0000,  0.0000)
  73 N      3.204866    1.522452   24.580744    ( 0.0000,  0.0000,  0.0000)
  74 O      3.034299    4.616571   23.178562    ( 0.0000,  0.0000,  0.0000)
  75 H      3.863229    4.316402   23.615666    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:38:21  -4.25   +inf  -352.062166    3      1      
iter:   2  09:41:59  -3.33  -2.81  -353.536849    3      1      
iter:   3  09:45:38  -3.69  -1.98  -352.047071    3      1      
iter:   4  09:49:17  -4.39  -3.33  -352.042200    3      1      
iter:   5  09:52:59  -4.97  -3.90  -352.041432    3      1      
iter:   6  09:57:16  -5.52  -4.04  -352.040972    3      1      
iter:   7  10:01:30  -6.01  -4.44  -352.040935    2      1      
iter:   8  10:05:44  -6.44  -4.51  -352.040785    2      1      
iter:   9  10:09:59  -6.91  -4.66  -352.041043    2      1      
iter:  10  10:14:08  -6.75  -4.29  -352.040753    2      1      
iter:  11  10:18:12  -7.00  -4.87  -352.040750    2      1      
iter:  12  10:21:58  -7.39  -4.99  -352.040805    2      1      
iter:  13  10:25:36  -7.51  -4.89  -352.040764    2      1      

Converged after 13 iterations.

Dipole moment: (-55.096332, -37.505957, 0.047222) |e|*Ang

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

Kinetic:        +41.704389
Potential:     -251.849894
External:        +0.000000
XC:            -162.769699
Entropy (-ST):   -2.087117
Local:          +21.917999
--------------------------
Free energy:   -353.084323
Extrapolated:  -352.040764

Fermi level: -6.82335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86309    0.13290
  0   343     -6.85524    0.12868
  0   344     -6.81326    0.10551
  0   345     -6.78085    0.08785

  1   342     -6.83010    0.22972
  1   343     -6.80646    0.20349
  1   344     -6.78724    0.18253
  1   345     -6.77761    0.17227



Forces in eV/Ang:
  0 O     0.00024   -0.02218    0.92296
  1 Pd    0.00036   -0.00224   -0.18530
  2 Pd    0.00020    0.03877    0.34459
  3 O    -1.43936    0.00071   -0.73370
  4 O     1.43948    0.00053   -0.73343
  5 O    -0.00170   -0.04690   -1.18102
  6 O    -0.00023    0.00424    1.08057
  7 Pd   -0.00268    0.01660    0.27899
  8 Pd   -0.00249    0.13104    0.56044
  9 O    -1.17707    0.00456    0.08265
 10 O     1.17729    0.00524    0.08235
 11 O    -0.01039   -0.02260   -0.46637
 12 O     0.00599   -0.03769   -0.07764
 13 Pd   -0.00095   -0.01243   -0.00400
 14 Pd   -0.00478   -0.00917    0.00055
 15 O    -0.00608    0.01894    0.00355
 16 O     0.00475    0.02454    0.00797
 17 O    -0.00893   -0.00893    0.01141
 18 O    -0.00607    0.00125   -0.03178
 19 Pd   -0.01206   -0.06607    0.00034
 20 Pd   -0.05388   -0.01376   -0.02467
 21 O     0.04918   -0.04939   -0.05851
 22 O    -0.02180   -0.05106   -0.06862
 23 O    -0.01173    0.00743    0.02158
 24 O     0.00026    0.00541    0.89385
 25 Pd    0.00016   -0.01243   -0.18704
 26 Pd    0.00024   -0.00051    0.34701
 27 O    -1.44809    0.01342   -0.72932
 28 O     1.44836    0.01327   -0.72924
 29 O    -0.00109    0.00673   -1.22870
 30 O    -0.00016   -0.00121    1.13181
 31 Pd    0.00564   -0.03266    0.27414
 32 Pd   -0.00287   -0.03108    0.48362
 33 O    -1.19143   -0.02058    0.06222
 34 O     1.19244   -0.02000    0.05573
 35 O    -0.00534    0.01730   -0.48423
 36 O     0.01702    0.01322    0.04431
 37 Pd    0.02326   -0.01603    0.05016
 38 Pd    0.00268   -0.00628    0.02129
 39 O     0.00502    0.03268    0.02152
 40 O    -0.03005   -0.01041    0.01311
 41 O     0.00705    0.19861   -0.00980
 42 O    -0.00233   -0.00317   -0.00903
 43 Pd    0.11728    0.06688   -0.06852
 44 Pd    0.01724   -0.44624    1.07486
 45 O     0.00544    0.09435    0.07999
 46 O    -0.06743   -0.05408   -0.07320
 47 O    -0.12121   -0.06662    0.01048
 48 O    -0.00056    0.01711    0.91584
 49 Pd   -0.00032    0.01528   -0.18419
 50 Pd   -0.00012   -0.03799    0.34627
 51 O    -1.45066   -0.01428   -0.73028
 52 O     1.45082   -0.01400   -0.73018
 53 O    -0.00130    0.03822   -1.17963
 54 O     0.00125   -0.00371    1.08545
 55 Pd   -0.00358    0.01800    0.25940
 56 Pd    0.00123   -0.09445    0.41510
 57 O    -1.19791    0.01335    0.06930
 58 O     1.19929    0.01146    0.07089
 59 O    -0.00851   -0.00491   -0.44422
 60 O     0.00114    0.07623   -0.04670
 61 Pd   -0.00255   -0.04926    0.02819
 62 Pd   -0.00224   -0.01447    0.00938
 63 O     0.00268   -0.00505   -0.00392
 64 O     0.00254    0.00015   -0.00151
 65 O    -0.00198   -0.00186    0.01875
 66 O     0.00029    0.03732   -0.03004
 67 Pd    0.03199   -0.00041    0.02897
 68 Pd   -0.03747   -0.18045    0.04381
 69 O     0.00012   -0.13449    0.03563
 70 O    -0.02242   -0.03659   -0.01310
 71 O     0.00234    0.02129   -0.01940
 72 N     0.09750    0.16767   -2.40134
 73 N    -0.01314   -0.18349    2.53172
 74 O     0.12158    0.41045   -0.50967
 75 H     0.06793    0.25013   -0.51939

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.239114    1.595052   23.497694    ( 0.0000,  0.0000,  0.0000)
  73 N      3.203294    1.516436   24.582102    ( 0.0000,  0.0000,  0.0000)
  74 O      3.034935    4.616699   23.180571    ( 0.0000,  0.0000,  0.0000)
  75 H      3.862401    4.313015   23.617252    ( 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  11:08:54  -3.86   +inf  -352.059342    3      1      
iter:   2  11:13:08  -3.66  -3.00  -352.693202    3      1      
iter:   3  11:17:13  -3.97  -2.11  -352.042834    3      1      
iter:   4  11:20:58  -4.72  -3.74  -352.042729    3      1      
iter:   5  11:24:37  -5.37  -3.98  -352.041835    3      1      
iter:   6  11:28:15  -5.71  -4.07  -352.041018    3      1      
iter:   7  11:32:09  -6.12  -4.00  -352.041147    2      1      
iter:   8  11:36:25  -6.09  -4.07  -352.042436    3      1      
iter:   9  11:40:39  -6.34  -3.82  -352.041186    3      1      
iter:  10  11:44:52  -6.26  -4.02  -352.041352    3      1      
iter:  11  11:48:55  -6.88  -4.41  -352.041607    2      1      
iter:  12  11:52:38  -6.69  -4.34  -352.041450    2      1      
iter:  13  11:56:15  -6.82  -4.78  -352.041506    2      1      
iter:  14  11:59:53  -7.16  -4.66  -352.041560    2      1      
iter:  15  12:03:31  -6.91  -4.53  -352.041157    2      1      
iter:  16  12:07:44  -6.78  -4.08  -352.041496    2      1      
iter:  17  12:11:58  -7.46  -4.84  -352.041540    2      1      

Converged after 17 iterations.

Dipole moment: (-55.096742, -37.508136, 0.046940) |e|*Ang

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

Kinetic:        +41.458115
Potential:     -251.655459
External:        +0.000000
XC:            -162.717964
Entropy (-ST):   -2.087074
Local:          +21.917306
--------------------------
Free energy:   -353.085077
Extrapolated:  -352.041540

Fermi level: -6.82429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86405    0.13292
  0   343     -6.85635    0.12877
  0   344     -6.81439    0.10561
  0   345     -6.78218    0.08805

  1   342     -6.83117    0.22986
  1   343     -6.80758    0.20369
  1   344     -6.78802    0.18235
  1   345     -6.77830    0.17200



Forces in eV/Ang:
  0 O     0.00024   -0.02227    0.92305
  1 Pd    0.00036   -0.00238   -0.18609
  2 Pd    0.00020    0.03857    0.34461
  3 O    -1.44002    0.00059   -0.73340
  4 O     1.44014    0.00041   -0.73312
  5 O    -0.00171   -0.04697   -1.18126
  6 O    -0.00024    0.00395    1.07520
  7 Pd   -0.00267    0.01643    0.27643
  8 Pd   -0.00251    0.13077    0.55851
  9 O    -1.17698    0.00441    0.08173
 10 O     1.17720    0.00509    0.08142
 11 O    -0.01040   -0.02290   -0.46767
 12 O     0.00603   -0.03765   -0.07877
 13 Pd   -0.00091   -0.01202   -0.00525
 14 Pd   -0.00477   -0.00932    0.00006
 15 O    -0.00581    0.01875    0.00317
 16 O     0.00449    0.02435    0.00769
 17 O    -0.00888   -0.00986    0.00861
 18 O    -0.00600    0.00119   -0.03137
 19 Pd   -0.01194   -0.06623    0.00245
 20 Pd   -0.05487   -0.01200   -0.02070
 21 O     0.04880   -0.04848   -0.05575
 22 O    -0.02177   -0.05051   -0.06621
 23 O    -0.01169    0.00677    0.02330
 24 O     0.00027    0.00548    0.89386
 25 Pd    0.00017   -0.01255   -0.18789
 26 Pd    0.00024   -0.00040    0.34701
 27 O    -1.44873    0.01333   -0.72915
 28 O     1.44900    0.01318   -0.72906
 29 O    -0.00109    0.00679   -1.22877
 30 O    -0.00016   -0.00100    1.12667
 31 Pd    0.00563   -0.03270    0.27174
 32 Pd   -0.00288   -0.03084    0.48165
 33 O    -1.19133   -0.02062    0.06124
 34 O     1.19236   -0.02005    0.05472
 35 O    -0.00535    0.01752   -0.48534
 36 O     0.01698    0.01363    0.04303
 37 Pd    0.02321   -0.01718    0.04923
 38 Pd    0.00268   -0.00621    0.02064
 39 O     0.00511    0.03269    0.02110
 40 O    -0.03012   -0.01038    0.01268
 41 O     0.00690    0.19894   -0.00781
 42 O    -0.00219   -0.00335   -0.00857
 43 Pd    0.11764    0.06724   -0.06751
 44 Pd    0.01783   -0.44875    1.08244
 45 O     0.00523    0.09412    0.07966
 46 O    -0.06715   -0.05307   -0.07275
 47 O    -0.12020   -0.06684    0.01030
 48 O    -0.00056    0.01714    0.91599
 49 Pd   -0.00032    0.01554   -0.18499
 50 Pd   -0.00013   -0.03790    0.34638
 51 O    -1.45129   -0.01407   -0.73001
 52 O     1.45144   -0.01379   -0.72992
 53 O    -0.00130    0.03822   -1.17977
 54 O     0.00125   -0.00362    1.07987
 55 Pd   -0.00358    0.01821    0.25686
 56 Pd    0.00124   -0.09444    0.41297
 57 O    -1.19780    0.01356    0.06836
 58 O     1.19918    0.01167    0.06994
 59 O    -0.00850   -0.00483   -0.44558
 60 O     0.00111    0.07561   -0.04759
 61 Pd   -0.00266   -0.04828    0.02688
 62 Pd   -0.00227   -0.01442    0.00896
 63 O     0.00293   -0.00484   -0.00430
 64 O     0.00229    0.00033   -0.00181
 65 O    -0.00174   -0.00210    0.01720
 66 O     0.00019    0.03748   -0.02951
 67 Pd    0.03177   -0.00020    0.02899
 68 Pd   -0.03730   -0.18025    0.04561
 69 O     0.00057   -0.13336    0.03479
 70 O    -0.02254   -0.03693   -0.01255
 71 O     0.00248    0.02201   -0.01896
 72 N     0.08949    0.16681   -2.20177
 73 N    -0.00293   -0.22045    2.29142
 74 O     0.10514    0.41990   -0.52886
 75 H     0.08336    0.24808   -0.51436

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.236114    1.598738   23.496769    ( 0.0000,  0.0000,  0.0000)
  73 N      3.201955    1.507616   24.582969    ( 0.0000,  0.0000,  0.0000)
  74 O      3.035378    4.617286   23.183495    ( 0.0000,  0.0000,  0.0000)
  75 H      3.861528    4.309690   23.619447    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:40:35  -3.44   +inf  -352.084202    3      1      
iter:   2  12:44:49  -3.17  -2.73  -353.871001    3      1      
iter:   3  12:49:05  -3.54  -1.94  -352.053566    3      1      
iter:   4  12:53:16  -4.16  -3.10  -352.049739    3      1      
iter:   5  12:57:20  -4.64  -3.35  -352.045221    3      1      
iter:   6  13:01:11  -5.27  -3.59  -352.044686    3      1      
iter:   7  13:04:49  -5.49  -3.94  -352.044378    3      1      
iter:   8  13:08:27  -5.64  -3.94  -352.044291    3      1      
iter:   9  13:12:05  -5.64  -4.12  -352.044323    3      1      
iter:  10  13:16:09  -6.10  -4.48  -352.044299    2      1      
iter:  11  13:20:25  -6.15  -4.51  -352.044311    2      1      
iter:  12  13:24:40  -6.54  -4.47  -352.044810    2      1      
iter:  13  13:28:56  -6.93  -4.03  -352.044220    2      1      
iter:  14  13:33:00  -6.99  -4.46  -352.044377    2      1      
iter:  15  13:37:04  -6.92  -4.54  -352.044392    2      1      
iter:  16  13:40:44  -6.99  -4.60  -352.044346    2      1      
iter:  17  13:44:22  -7.60  -4.80  -352.044318    2      1      

Converged after 17 iterations.

Dipole moment: (-55.097155, -37.510867, 0.046159) |e|*Ang

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

Kinetic:        +41.011801
Potential:     -251.309770
External:        +0.000000
XC:            -162.620238
Entropy (-ST):   -2.087270
Local:          +21.917524
--------------------------
Free energy:   -353.087954
Extrapolated:  -352.044318

Fermi level: -6.82435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86414    0.13293
  0   343     -6.85630    0.12871
  0   344     -6.81431    0.10554
  0   345     -6.78222    0.08804

  1   342     -6.83111    0.22972
  1   343     -6.80749    0.20353
  1   344     -6.78816    0.18244
  1   345     -6.77851    0.17216



Forces in eV/Ang:
  0 O     0.00024   -0.02230    0.92356
  1 Pd    0.00037   -0.00252   -0.18494
  2 Pd    0.00020    0.03845    0.34608
  3 O    -1.43990    0.00047   -0.73324
  4 O     1.44002    0.00029   -0.73297
  5 O    -0.00171   -0.04691   -1.18122
  6 O    -0.00024    0.00390    1.07888
  7 Pd   -0.00266    0.01629    0.27777
  8 Pd   -0.00253    0.13053    0.55980
  9 O    -1.17710    0.00427    0.08188
 10 O     1.17732    0.00496    0.08158
 11 O    -0.01041   -0.02302   -0.46706
 12 O     0.00613   -0.03797   -0.07881
 13 Pd   -0.00079   -0.01210   -0.00452
 14 Pd   -0.00474   -0.00950    0.00047
 15 O    -0.00604    0.01868    0.00362
 16 O     0.00468    0.02424    0.00811
 17 O    -0.00868   -0.01160    0.00851
 18 O    -0.00593    0.00121   -0.03191
 19 Pd   -0.01148   -0.06657   -0.00088
 20 Pd   -0.05729   -0.00751   -0.02533
 21 O     0.04750   -0.04760   -0.05704
 22 O    -0.02115   -0.05059   -0.06852
 23 O    -0.01172    0.00659    0.02066
 24 O     0.00026    0.00553    0.89442
 25 Pd    0.00018   -0.01257   -0.18681
 26 Pd    0.00023   -0.00025    0.34851
 27 O    -1.44852    0.01335   -0.72908
 28 O     1.44879    0.01320   -0.72900
 29 O    -0.00110    0.00678   -1.22869
 30 O    -0.00015   -0.00089    1.13032
 31 Pd    0.00563   -0.03266    0.27295
 32 Pd   -0.00289   -0.03074    0.48255
 33 O    -1.19145   -0.02061    0.06147
 34 O     1.19248   -0.02005    0.05495
 35 O    -0.00534    0.01764   -0.48487
 36 O     0.01706    0.01377    0.04384
 37 Pd    0.02332   -0.01762    0.05009
 38 Pd    0.00267   -0.00615    0.02097
 39 O     0.00524    0.03269    0.02134
 40 O    -0.03022   -0.01035    0.01312
 41 O     0.00623    0.19834   -0.00552
 42 O    -0.00224   -0.00336   -0.00909
 43 Pd    0.11814    0.06805   -0.07121
 44 Pd    0.01712   -0.44974    1.09096
 45 O     0.00488    0.09467    0.07640
 46 O    -0.06654   -0.05092   -0.07475
 47 O    -0.11899   -0.06619    0.00763
 48 O    -0.00057    0.01712    0.91654
 49 Pd   -0.00032    0.01569   -0.18384
 50 Pd   -0.00013   -0.03793    0.34789
 51 O    -1.45116   -0.01397   -0.72987
 52 O     1.45131   -0.01369   -0.72978
 53 O    -0.00131    0.03822   -1.17985
 54 O     0.00126   -0.00369    1.08317
 55 Pd   -0.00358    0.01831    0.25813
 56 Pd    0.00125   -0.09442    0.41411
 57 O    -1.19795    0.01371    0.06853
 58 O     1.19932    0.01181    0.07012
 59 O    -0.00853   -0.00485   -0.44498
 60 O     0.00117    0.07564   -0.04742
 61 Pd   -0.00284   -0.04717    0.02726
 62 Pd   -0.00227   -0.01434    0.00910
 63 O     0.00293   -0.00476   -0.00398
 64 O     0.00233    0.00042   -0.00148
 65 O    -0.00176   -0.00163    0.01735
 66 O     0.00035    0.03750   -0.02981
 67 Pd    0.03158   -0.00027    0.02630
 68 Pd   -0.03714   -0.18118    0.04107
 69 O    -0.00008   -0.13275    0.03237
 70 O    -0.02153   -0.03778   -0.01371
 71 O     0.00265    0.02133   -0.02143
 72 N     0.05051    0.16729   -1.77670
 73 N    -0.01220   -0.21781    1.85315
 74 O     0.09346    0.42731   -0.55109
 75 H     0.09197    0.24684   -0.51235

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.232308    1.603231   23.493238    ( 0.0000,  0.0000,  0.0000)
  73 N      3.200104    1.500569   24.584594    ( 0.0000,  0.0000,  0.0000)
  74 O      3.035458    4.618245   23.187371    ( 0.0000,  0.0000,  0.0000)
  75 H      3.860450    4.307023   23.622481    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:12:20  -3.35   +inf  -352.107467    4      1      
iter:   2  14:15:53  -3.21  -2.75  -353.604107    4      1      
iter:   3  14:19:26  -3.53  -1.94  -352.085244    3      1      
iter:   4  14:22:59  -4.27  -2.88  -352.056722    3      1      
iter:   5  14:27:05  -4.79  -3.36  -352.055382    3      1      
iter:   6  14:31:10  -5.12  -3.71  -352.051998    3      1      
iter:   7  14:35:15  -5.12  -3.36  -352.049363    3      1      
iter:   8  14:39:21  -5.93  -3.64  -352.050235    3      1      
iter:   9  14:43:16  -5.35  -3.50  -352.049760    3      1      
iter:  10  14:47:12  -4.98  -3.66  -352.048973    3      1      
iter:  11  14:50:46  -5.18  -4.12  -352.049128    3      1      
iter:  12  14:54:18  -6.30  -4.31  -352.049019    2      1      
iter:  13  14:57:50  -6.18  -4.34  -352.049627    3      1      
iter:  14  15:01:22  -6.28  -3.97  -352.048980    3      1      
iter:  15  15:04:54  -6.38  -4.21  -352.049269    2      1      
iter:  16  15:08:26  -6.59  -4.36  -352.049203    2      1      
iter:  17  15:11:58  -6.85  -4.56  -352.049117    2      1      
iter:  18  15:15:31  -7.08  -4.69  -352.049094    2      1      
iter:  19  15:19:03  -7.55  -4.77  -352.049164    2      1      

Converged after 19 iterations.

Dipole moment: (-55.097605, -37.514753, 0.047074) |e|*Ang

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

Kinetic:        +40.048379
Potential:     -250.555642
External:        +0.000000
XC:            -162.412851
Entropy (-ST):   -2.087331
Local:          +21.914616
--------------------------
Free energy:   -353.092829
Extrapolated:  -352.049164

Fermi level: -6.82341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86318    0.13292
  0   343     -6.85535    0.12870
  0   344     -6.81331    0.10550
  0   345     -6.78105    0.08792

  1   342     -6.83017    0.22972
  1   343     -6.80664    0.20363
  1   344     -6.78725    0.18247
  1   345     -6.77751    0.17210



Forces in eV/Ang:
  0 O     0.00024   -0.02245    0.92409
  1 Pd    0.00038   -0.00290   -0.18477
  2 Pd    0.00020    0.03821    0.34618
  3 O    -1.43979    0.00020   -0.73265
  4 O     1.43990    0.00001   -0.73237
  5 O    -0.00173   -0.04694   -1.18167
  6 O    -0.00025    0.00357    1.07803
  7 Pd   -0.00264    0.01589    0.27804
  8 Pd   -0.00257    0.13012    0.56036
  9 O    -1.17711    0.00388    0.08211
 10 O     1.17732    0.00457    0.08181
 11 O    -0.01040   -0.02331   -0.46716
 12 O     0.00617   -0.03871   -0.07957
 13 Pd   -0.00066   -0.01269   -0.00378
 14 Pd   -0.00473   -0.00969    0.00074
 15 O    -0.00572    0.01840    0.00365
 16 O     0.00436    0.02393    0.00814
 17 O    -0.00809   -0.01396    0.01045
 18 O    -0.00597    0.00130   -0.03225
 19 Pd   -0.01121   -0.06723   -0.00235
 20 Pd   -0.06035   -0.00181   -0.02714
 21 O     0.04703   -0.04717   -0.05883
 22 O    -0.02132   -0.05180   -0.07225
 23 O    -0.01222    0.00655    0.01947
 24 O     0.00026    0.00573    0.89505
 25 Pd    0.00020   -0.01254   -0.18674
 26 Pd    0.00023    0.00009    0.34865
 27 O    -1.44835    0.01345   -0.72863
 28 O     1.44863    0.01330   -0.72855
 29 O    -0.00111    0.00688   -1.22892
 30 O    -0.00015   -0.00049    1.12923
 31 Pd    0.00562   -0.03253    0.27330
 32 Pd   -0.00291   -0.03041    0.48252
 33 O    -1.19145   -0.02053    0.06168
 34 O     1.19248   -0.01998    0.05515
 35 O    -0.00533    0.01804   -0.48506
 36 O     0.01710    0.01385    0.04492
 37 Pd    0.02354   -0.01795    0.05066
 38 Pd    0.00262   -0.00594    0.02105
 39 O     0.00551    0.03278    0.02169
 40 O    -0.03049   -0.01018    0.01327
 41 O     0.00568    0.19764   -0.00432
 42 O    -0.00228   -0.00333   -0.00935
 43 Pd    0.11833    0.06915   -0.07241
 44 Pd    0.01533   -0.44913    1.10481
 45 O     0.00415    0.09657    0.07558
 46 O    -0.06545   -0.04689   -0.07580
 47 O    -0.11800   -0.06582    0.00528
 48 O    -0.00057    0.01707    0.91730
 49 Pd   -0.00031    0.01602   -0.18360
 50 Pd   -0.00013   -0.03804    0.34817
 51 O    -1.45106   -0.01376   -0.72924
 52 O     1.45121   -0.01348   -0.72915
 53 O    -0.00133    0.03819   -1.18008
 54 O     0.00125   -0.00379    1.08162
 55 Pd   -0.00358    0.01859    0.25837
 56 Pd    0.00123   -0.09449    0.41404
 57 O    -1.19801    0.01405    0.06884
 58 O     1.19937    0.01215    0.07042
 59 O    -0.00851   -0.00496   -0.44527
 60 O     0.00114    0.07611   -0.04712
 61 Pd   -0.00284   -0.04540    0.02754
 62 Pd   -0.00225   -0.01441    0.00926
 63 O     0.00326   -0.00449   -0.00387
 64 O     0.00200    0.00065   -0.00136
 65 O    -0.00200   -0.00128    0.01954
 66 O     0.00035    0.03739   -0.02966
 67 Pd    0.03121   -0.00037    0.02502
 68 Pd   -0.03695   -0.18219    0.03894
 69 O    -0.00098   -0.13312    0.02948
 70 O    -0.02015   -0.03954   -0.01588
 71 O     0.00268    0.02091   -0.02332
 72 N     0.01593    0.10063   -0.86670
 73 N    -0.01166   -0.13772    0.97379
 74 O     0.07787    0.43194   -0.56480
 75 H     0.09899    0.24321   -0.50818

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.227611    1.607828   23.488878    ( 0.0000,  0.0000,  0.0000)
  73 N      3.197935    1.497496   24.585801    ( 0.0000,  0.0000,  0.0000)
  74 O      3.034733    4.619520   23.192285    ( 0.0000,  0.0000,  0.0000)
  75 H      3.858869    4.305627   23.626351    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:34:05  -3.43   +inf  -352.156541    4      1      
iter:   2  15:38:09  -2.91  -2.60  -355.666915    3      1      
iter:   3  15:42:10  -3.30  -1.77  -352.072114    3      1      
iter:   4  15:46:06  -3.99  -2.96  -352.056421    3      1      
iter:   5  15:49:39  -4.52  -3.48  -352.057637    3      1      
iter:   6  15:53:12  -4.97  -3.40  -352.050836    3      1      
iter:   7  15:56:44  -5.06  -3.37  -352.047812    3      1      
iter:   8  16:00:17  -5.66  -3.60  -352.048368    2      1      
iter:   9  16:04:01  -5.25  -3.54  -352.047527    3      1      
iter:  10  16:08:06  -4.96  -3.90  -352.047897    3      1      
iter:  11  16:12:11  -5.69  -3.83  -352.046930    2      1      
iter:  12  16:16:17  -5.97  -3.87  -352.047354    3      1      
iter:  13  16:20:21  -6.48  -4.20  -352.047248    2      1      
iter:  14  16:24:17  -6.30  -4.36  -352.047395    2      1      
iter:  15  16:28:14  -6.45  -4.29  -352.047521    2      1      
iter:  16  16:32:11  -6.51  -4.24  -352.047387    2      1      
iter:  17  16:35:43  -6.24  -4.47  -352.047235    2      1      
iter:  18  16:39:16  -6.96  -4.53  -352.047340    2      1      
iter:  19  16:42:49  -7.06  -4.83  -352.047247    2      1      
iter:  20  16:46:51  -7.36  -4.81  -352.047302    2      1      
iter:  21  16:50:55  -8.22  -5.11  -352.047275    2      1      

Converged after 21 iterations.

Dipole moment: (-55.098429, -37.515039, 0.045913) |e|*Ang

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

Kinetic:        +38.866474
Potential:     -249.601437
External:        +0.000000
XC:            -162.184097
Entropy (-ST):   -2.087546
Local:          +21.915557
--------------------------
Free energy:   -353.091048
Extrapolated:  -352.047275

Fermi level: -6.82439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86418    0.13293
  0   343     -6.85623    0.12865
  0   344     -6.81425    0.10548
  0   345     -6.78166    0.08772

  1   342     -6.83108    0.22965
  1   343     -6.80766    0.20367
  1   344     -6.78827    0.18251
  1   345     -6.77854    0.17214



Forces in eV/Ang:
  0 O     0.00024   -0.02235    0.92355
  1 Pd    0.00040   -0.00248   -0.18517
  2 Pd    0.00020    0.03842    0.34538
  3 O    -1.43974    0.00042   -0.73318
  4 O     1.43985    0.00024   -0.73291
  5 O    -0.00173   -0.04687   -1.18215
  6 O    -0.00026    0.00377    1.07907
  7 Pd   -0.00263    0.01621    0.27863
  8 Pd   -0.00261    0.13031    0.56131
  9 O    -1.17699    0.00417    0.08228
 10 O     1.17720    0.00486    0.08197
 11 O    -0.01040   -0.02310   -0.46718
 12 O     0.00618   -0.03913   -0.08079
 13 Pd   -0.00045   -0.01305   -0.00334
 14 Pd   -0.00470   -0.00944    0.00110
 15 O    -0.00576    0.01862    0.00374
 16 O     0.00437    0.02408    0.00819
 17 O    -0.00745   -0.01566    0.01197
 18 O    -0.00602    0.00120   -0.03225
 19 Pd   -0.01100   -0.06650    0.00058
 20 Pd   -0.06340    0.00387   -0.02464
 21 O     0.04699   -0.04737   -0.05547
 22 O    -0.02209   -0.05396   -0.07106
 23 O    -0.01301    0.00653    0.02075
 24 O     0.00026    0.00559    0.89445
 25 Pd    0.00021   -0.01281   -0.18705
 26 Pd    0.00023   -0.00021    0.34778
 27 O    -1.44838    0.01335   -0.72906
 28 O     1.44866    0.01320   -0.72897
 29 O    -0.00112    0.00690   -1.22887
 30 O    -0.00014   -0.00083    1.13053
 31 Pd    0.00564   -0.03260    0.27382
 32 Pd   -0.00294   -0.03109    0.48253
 33 O    -1.19147   -0.02059    0.06192
 34 O     1.19248   -0.02004    0.05540
 35 O    -0.00531    0.01772   -0.48517
 36 O     0.01711    0.01283    0.04627
 37 Pd    0.02395   -0.01783    0.05132
 38 Pd    0.00258   -0.00635    0.02147
 39 O     0.00547    0.03264    0.02187
 40 O    -0.03044   -0.01026    0.01344
 41 O     0.00538    0.19593   -0.00181
 42 O    -0.00245   -0.00307   -0.00931
 43 Pd    0.11752    0.06950   -0.06860
 44 Pd    0.01175   -0.44863    1.12792
 45 O     0.00386    0.09853    0.07905
 46 O    -0.06381   -0.04245   -0.07203
 47 O    -0.11786   -0.06643    0.00672
 48 O    -0.00057    0.01712    0.91661
 49 Pd   -0.00030    0.01583   -0.18406
 50 Pd   -0.00013   -0.03795    0.34717
 51 O    -1.45100   -0.01392   -0.72983
 52 O     1.45115   -0.01364   -0.72974
 53 O    -0.00135    0.03820   -1.18022
 54 O     0.00126   -0.00363    1.08328
 55 Pd   -0.00357    0.01837    0.25894
 56 Pd    0.00120   -0.09422    0.41423
 57 O    -1.19794    0.01380    0.06909
 58 O     1.19930    0.01190    0.07067
 59 O    -0.00850   -0.00484   -0.44515
 60 O     0.00116    0.07697   -0.04674
 61 Pd   -0.00264   -0.04398    0.02795
 62 Pd   -0.00226   -0.01434    0.00953
 63 O     0.00336   -0.00452   -0.00362
 64 O     0.00189    0.00066   -0.00113
 65 O    -0.00200   -0.00105    0.01963
 66 O     0.00033    0.03726   -0.02993
 67 Pd    0.03057   -0.00108    0.02711
 68 Pd   -0.03685   -0.18262    0.04202
 69 O    -0.00089   -0.13303    0.03255
 70 O    -0.01958   -0.04011   -0.01299
 71 O     0.00267    0.02134   -0.02172
 72 N     0.02054   -0.01066    0.04337
 73 N     0.01228   -0.05931    0.11153
 74 O     0.07128    0.44006   -0.59179
 75 H     0.11112    0.23798   -0.50061

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.223345    1.610216   23.484359    ( 0.0000,  0.0000,  0.0000)
  73 N      3.196403    1.498173   24.587448    ( 0.0000,  0.0000,  0.0000)
  74 O      3.033640    4.620786   23.196867    ( 0.0000,  0.0000,  0.0000)
  75 H      3.856656    4.305722   23.630878    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:11:07  -3.53   +inf  -352.217717    4      1      
iter:   2  17:14:41  -2.66  -2.47  -358.527966    3      1      
iter:   3  17:18:14  -3.13  -1.67  -352.124400    4      1      
iter:   4  17:21:47  -3.65  -2.57  -352.056976    3      1      
iter:   5  17:25:38  -4.34  -3.19  -352.048926    3      1      
iter:   6  17:29:41  -4.91  -3.36  -352.044468    3      1      
iter:   7  17:33:46  -4.97  -3.32  -352.040935    3      1      
iter:   8  17:37:50  -5.44  -3.54  -352.040836    3      1      
iter:   9  17:41:53  -5.16  -3.52  -352.039604    3      1      
iter:  10  17:45:50  -5.02  -3.80  -352.039428    3      1      
iter:  11  17:49:39  -5.58  -4.11  -352.039572    3      1      
iter:  12  17:53:10  -6.08  -4.29  -352.039656    2      1      
iter:  13  17:56:41  -6.48  -4.41  -352.039624    2      1      
iter:  14  18:00:12  -6.46  -4.49  -352.039876    2      1      
iter:  15  18:03:43  -6.38  -4.33  -352.039522    2      1      
iter:  16  18:07:24  -6.79  -4.34  -352.039703    2      1      
iter:  17  18:11:27  -7.04  -4.80  -352.039654    2      1      
iter:  18  18:15:30  -7.47  -4.80  -352.039618    2      1      

Converged after 18 iterations.

Dipole moment: (-55.098868, -37.515908, 0.046693) |e|*Ang

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

Kinetic:        +37.910965
Potential:     -248.844457
External:        +0.000000
XC:            -161.977149
Entropy (-ST):   -2.087678
Local:          +21.914862
--------------------------
Free energy:   -353.083457
Extrapolated:  -352.039618

Fermi level: -6.82322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.86301    0.13293
  0   343     -6.85497    0.12860
  0   344     -6.81300    0.10544
  0   345     -6.78000    0.08747

  1   342     -6.82979    0.22952
  1   343     -6.80646    0.20365
  1   344     -6.78718    0.18261
  1   345     -6.77745    0.17224



Forces in eV/Ang:
  0 O     0.00024   -0.02225    0.92481
  1 Pd    0.00041   -0.00233   -0.18450
  2 Pd    0.00021    0.03851    0.34616
  3 O    -1.43953    0.00050   -0.73288
  4 O     1.43964    0.00032   -0.73260
  5 O    -0.00174   -0.04683   -1.18306
  6 O    -0.00026    0.00387    1.08073
  7 Pd   -0.00263    0.01627    0.27941
  8 Pd   -0.00263    0.13040    0.56274
  9 O    -1.17713    0.00425    0.08249
 10 O     1.17734    0.00494    0.08218
 11 O    -0.01039   -0.02299   -0.46702
 12 O     0.00616   -0.03958   -0.08239
 13 Pd   -0.00025   -0.01359   -0.00252
 14 Pd   -0.00468   -0.00938    0.00110
 15 O    -0.00573    0.01873    0.00381
 16 O     0.00433    0.02415    0.00818
 17 O    -0.00685   -0.01657    0.01469
 18 O    -0.00598    0.00128   -0.03282
 19 Pd   -0.01070   -0.06640   -0.00055
 20 Pd   -0.06665    0.00616   -0.02627
 21 O     0.04692   -0.04787   -0.05702
 22 O    -0.02280   -0.05629   -0.07474
 23 O    -0.01357    0.00644    0.02001
 24 O     0.00026    0.00553    0.89582
 25 Pd    0.00021   -0.01290   -0.18629
 26 Pd    0.00023   -0.00027    0.34857
 27 O    -1.44818    0.01339   -0.72874
 28 O     1.44846    0.01323   -0.72866
 29 O    -0.00114    0.00699   -1.22944
 30 O    -0.00015   -0.00091    1.13218
 31 Pd    0.00565   -0.03255    0.27456
 32 Pd   -0.00297   -0.03149    0.48306
 33 O    -1.19171   -0.02060    0.06214
 34 O     1.19272   -0.02005    0.05562
 35 O    -0.00530    0.01761   -0.48517
 36 O     0.01716    0.01207    0.04713
 37 Pd    0.02436   -0.01768    0.05190
 38 Pd    0.00254   -0.00661    0.02144
 39 O     0.00555    0.03268    0.02196
 40 O    -0.03058   -0.01017    0.01349
 41 O     0.00501    0.19416    0.00045
 42 O    -0.00250   -0.00314   -0.00987
 43 Pd    0.11719    0.07009   -0.06883
 44 Pd    0.00751   -0.44668    1.14490
 45 O     0.00326    0.10026    0.07877
 46 O    -0.06245   -0.03809   -0.07194
 47 O    -0.11722   -0.06644    0.00485
 48 O    -0.00057    0.01710    0.91787
 49 Pd   -0.00028    0.01573   -0.18338
 50 Pd   -0.00013   -0.03797    0.34791
 51 O    -1.45076   -0.01404   -0.72952
 52 O     1.45091   -0.01376   -0.72944
 53 O    -0.00137    0.03816   -1.18086
 54 O     0.00126   -0.00366    1.08507
 55 Pd   -0.00357    0.01828    0.25968
 56 Pd    0.00116   -0.09414    0.41501
 57 O    -1.19813    0.01373    0.06937
 58 O     1.19949    0.01182    0.07094
 59 O    -0.00851   -0.00485   -0.44505
 60 O     0.00117    0.07763   -0.04700
 61 Pd   -0.00243   -0.04247    0.02834
 62 Pd   -0.00224   -0.01423    0.00950
 63 O     0.00365   -0.00460   -0.00348
 64 O     0.00162    0.00061   -0.00107
 65 O    -0.00206   -0.00076    0.02059
 66 O     0.00040    0.03730   -0.03035
 67 Pd    0.03039   -0.00154    0.02580
 68 Pd   -0.03681   -0.18297    0.03993
 69 O    -0.00171   -0.13326    0.03118
 70 O    -0.01835   -0.04132   -0.01450
 71 O     0.00270    0.02140   -0.02280
 72 N     0.01699   -0.11124    0.89438
 73 N     0.03904    0.00913   -0.75072
 74 O     0.04928    0.45234   -0.62004
 75 H     0.13173    0.22745   -0.48789

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO H              
          O         Pd            
           Pd   N     O           
        O         PdO             
         Pd   O     O             
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.220602    1.608744   23.480511    ( 0.0000,  0.0000,  0.0000)
  73 N      3.195910    1.505583   24.588154    ( 0.0000,  0.0000,  0.0000)
  74 O      3.031194    4.621887   23.200208    ( 0.0000,  0.0000,  0.0000)
  75 H      3.853672    4.308492   23.635924    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:51:04  -3.45   +inf  -352.251428    3      1      
iter:   2  18:54:44  -2.51  -2.40  -360.841231    3      1      
iter:   3  18:58:47  -3.00  -1.62  -352.242579    4      1      
iter:   4  19:02:51  -3.32  -2.38  -352.046591    4      1      
iter:   5  19:06:53  -4.13  -3.26  -352.038290    3      1      
iter:   6  19:10:56  -4.74  -3.40  -352.035156    3      1      
iter:   7  19:14:59  -4.97  -3.33  -352.031463    3      1      
iter:   8  19:18:56  -5.31  -3.66  -352.031578    3      1      
iter:   9  19:22:51  -6.03  -3.84  -352.031098    2      1      
iter:  10  19:26:34  -6.13  -3.69  -352.031616    3      1      
iter:  11  19:30:06  -6.01  -3.94  -352.031660    3      1      
iter:  12  19:33:38  -5.86  -3.76  -352.030709    3      1      
iter:  13  19:37:10  -5.68  -3.82  -352.030783    3      1      
iter:  14  19:40:42  -5.85  -4.28  -352.030972    2      1      
iter:  15  19:44:42  -6.26  -4.34  -352.030765    2      1      
iter:  16  19:48:47  -6.56  -4.33  -352.030993    2      1      
iter:  17  19:52:52  -6.91  -4.46  -352.030864    2      1      
iter:  18  19:56:56  -6.66  -4.54  -352.030828    2      1      
iter:  19  20:01:01  -7.14  -4.60  -352.030827    2      1      
