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

User:   hao@node032.cluster
Date:   Tue Mar  1 18:02:46 2022
Arch:   x86_64
Pid:    18235
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46
  valence: 16
  core: 30
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Pd.RPBE.gz
  cutoffs: 1.19(comp), 2.38(filt), 2.28(core), lmax=2
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

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

  Using partial waves for H as LCAO basis

Reference energy: -3396746.134741

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 96.21 MiB
  Calculator: 907.57 MiB
    Density: 21.86 MiB
      Arrays: 4.49 MiB
      Localized functions: 15.68 MiB
      Mixer: 1.69 MiB
    Hamiltonian: 4.08 MiB
      Arrays: 2.94 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 1.14 MiB
    Wavefunctions: 881.63 MiB
      Arrays psit_nG: 707.21 MiB
      Eigensolver: 169.81 MiB
      Projections: 2.19 MiB
      Projectors: 2.42 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
               HN                 
          O     O   PdO           
           Pd  N                  
        O         PdO             
         Pd   O     O             
       Pd   Od  PdO               
        O     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
            Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.055807    1.314111   23.418186    ( 0.0000,  0.0000,  0.0000)
  73 N      3.236918    2.116206   24.218006    ( 0.0000,  0.0000,  0.0000)
  74 O      3.451816    2.725378   25.243821    ( 0.0000,  0.0000,  0.0000)
  75 H      2.482126    3.758674   24.132042    ( 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  18:08:31  +0.97   +inf  -608.298386    4      1      
iter:   2  18:12:52  -0.03  -0.96  -513.768278    37     1      
iter:   3  18:17:12  +0.61  -1.02  -951.099653    36     1      
iter:   4  18:21:33  +0.04  -0.85  -406.971143    39     1      
iter:   5  18:25:49  -0.12  -1.23  -388.683586    38     1      
iter:   6  18:30:09  -0.96  -1.24  -376.733329    35     1      
iter:   7  18:34:26  -1.61  -1.30  -370.128542    4      1      
iter:   8  18:38:43  -1.43  -1.33  -361.265241    36     1      
iter:   9  18:43:01  -1.85  -1.40  -354.694987    3      1      
iter:  10  18:47:19  -1.95  -1.44  -355.147534    4      1      
iter:  11  18:51:32  -2.05  -1.46  -353.172375    35     1      
iter:  12  18:55:50  -2.09  -1.49  -352.360149    3      1      
iter:  13  19:00:07  -2.39  -1.53  -352.201206    4      1      
iter:  14  19:04:23  -2.67  -1.55  -349.907294    4      1      
iter:  15  19:08:41  -2.71  -1.58  -350.119402    4      1      
iter:  16  19:12:59  -1.98  -1.61  -348.363423    4      1      
iter:  17  19:17:15  -2.45  -1.84  -347.825378    4      1      
iter:  18  19:21:34  -2.19  -1.94  -347.785289    4      1      
iter:  19  19:25:45  -2.21  -2.11  -347.800403    4      1      
iter:  20  19:30:02  -2.60  -2.15  -347.602354    4      1      
iter:  21  19:34:19  -2.79  -2.25  -347.631544    3      1      
iter:  22  19:38:38  -3.33  -2.27  -347.416382    3      1      
iter:  23  19:42:56  -3.40  -2.49  -347.406106    3      1      
iter:  24  19:47:15  -3.40  -2.51  -347.413721    3      1      
iter:  25  19:51:28  -3.47  -2.51  -347.399618    3      1      
iter:  26  19:55:49  -3.62  -2.55  -347.412276    3      1      
iter:  27  20:00:08  -3.60  -2.55  -347.425930    3      1      
iter:  28  20:04:25  -3.41  -2.52  -347.372706    3      1      
iter:  29  20:08:44  -3.91  -2.80  -347.363717    3      1      
iter:  30  20:13:05  -3.78  -2.99  -347.361731    3      1      
iter:  31  20:17:24  -4.21  -3.16  -347.365661    2      1      
iter:  32  20:21:38  -4.63  -3.05  -347.362795    3      1      
iter:  33  20:25:58  -4.71  -3.21  -347.361802    3      1      
iter:  34  20:30:18  -4.84  -3.25  -347.362796    3      1      
iter:  35  20:34:38  -5.20  -3.48  -347.361137    3      1      
iter:  36  20:38:58  -5.26  -3.58  -347.361582    3      1      
iter:  37  20:43:17  -5.42  -3.83  -347.361946    2      1      
iter:  38  20:47:31  -5.67  -3.75  -347.361586    2      1      
iter:  39  20:51:50  -5.90  -3.93  -347.361561    2      1      
iter:  40  20:56:10  -6.06  -3.99  -347.361515    2      1      
iter:  41  21:00:30  -6.12  -4.03  -347.361029    2      1      
iter:  42  21:04:50  -6.23  -4.09  -347.361262    2      1      
iter:  43  21:09:09  -6.62  -3.95  -347.361467    2      1      
iter:  44  21:13:29  -6.78  -4.16  -347.361290    2      1      
iter:  45  21:17:43  -6.75  -4.20  -347.361321    2      1      
iter:  46  21:22:02  -6.84  -4.28  -347.361343    2      1      
iter:  47  21:26:20  -6.95  -4.41  -347.361363    2      1      
iter:  48  21:30:37  -7.03  -4.20  -347.361328    2      1      
iter:  49  21:34:58  -6.94  -4.35  -347.361229    2      1      
iter:  50  21:39:59  -7.38  -4.79  -347.361307    2      1      
iter:  51  21:44:11  -7.55  -4.69  -347.361227    2      1      

Converged after 51 iterations.

Dipole moment: (-55.320948, -37.648974, 0.541692) |e|*Ang

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

Kinetic:        +44.989680
Potential:     -250.938934
External:        +0.000000
XC:            -162.235387
Entropy (-ST):   -2.126019
Local:          +21.886424
--------------------------
Free energy:   -348.424236
Extrapolated:  -347.361227

Fermi level: -6.40305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.45542    0.13956
  0   343     -6.45326    0.13843
  0   344     -6.42453    0.12300
  0   345     -6.38322    0.10013

  1   342     -6.40778    0.22747
  1   343     -6.39344    0.21155
  1   344     -6.37277    0.18883
  1   345     -6.36702    0.18262



Forces in eV/Ang:
  0 O    -0.00013   -0.01809    0.89873
  1 Pd    0.00098   -0.00348   -0.14672
  2 Pd    0.00036    0.03857    0.34335
  3 O    -1.44203    0.00022   -0.73252
  4 O     1.44219    0.00008   -0.73244
  5 O    -0.00129   -0.03774   -1.18864
  6 O    -0.00075    0.00104    1.08644
  7 Pd   -0.00096    0.01670    0.27603
  8 Pd   -0.00299    0.09556    0.60539
  9 O    -1.17750    0.00358    0.07353
 10 O     1.17849    0.00418    0.07358
 11 O    -0.01061   -0.02239   -0.46949
 12 O     0.00300   -0.18072   -0.18069
 13 Pd   -0.00239    0.02282   -0.11318
 14 Pd   -0.00524   -0.01042   -0.00471
 15 O    -0.02236    0.02165    0.00874
 16 O     0.02177    0.02526    0.01385
 17 O     0.00215    0.05909   -0.14487
 18 O    -0.01724    0.00011   -0.02397
 19 Pd    0.03820   -0.09842   -0.04878
 20 Pd   -0.06939   -0.34373   -0.23015
 21 O     0.04980   -0.05096   -0.09518
 22 O    -0.10662   -0.18877   -0.28744
 23 O    -0.03758    0.04796    0.13829
 24 O     0.00023    0.00370    0.87299
 25 Pd    0.00125   -0.02993   -0.14975
 26 Pd    0.00004    0.00009    0.34766
 27 O    -1.44965    0.01381   -0.73295
 28 O     1.44979    0.01386   -0.73209
 29 O    -0.00196    0.00767   -1.17916
 30 O     0.00045   -0.00077    1.13536
 31 Pd    0.00712   -0.03084    0.26684
 32 Pd   -0.00640   -0.03572    0.39657
 33 O    -1.19503   -0.02158    0.06466
 34 O     1.19540   -0.01984    0.05736
 35 O    -0.00509    0.01626   -0.50023
 36 O     0.02212    0.00691    0.23840
 37 Pd    0.02764    0.01786   -0.08031
 38 Pd    0.00377   -0.00930    0.01210
 39 O     0.01018    0.03626    0.02886
 40 O    -0.04011   -0.00491    0.02390
 41 O    -0.00946    0.01213   -0.07750
 42 O    -0.00775   -0.01227    0.00878
 43 Pd    0.07072    0.02748   -0.27101
 44 Pd   -0.04205    0.18576   -0.62508
 45 O    -0.08222    0.15982    0.51265
 46 O     0.03653    0.15649    0.50324
 47 O    -0.00916   -0.12664    0.23580
 48 O    -0.00090    0.01546    0.89261
 49 Pd    0.00127    0.03175   -0.14729
 50 Pd   -0.00022   -0.03837    0.33967
 51 O    -1.45203   -0.01404   -0.73212
 52 O     1.45196   -0.01408   -0.73170
 53 O    -0.00090    0.03304   -1.19054
 54 O     0.00102   -0.00189    1.09586
 55 Pd   -0.00193    0.01877    0.25143
 56 Pd   -0.00188   -0.06734    0.45646
 57 O    -1.20114    0.01567    0.07159
 58 O     1.20234    0.01257    0.07230
 59 O    -0.00813   -0.00603   -0.44706
 60 O    -0.00262    0.18276   -0.11550
 61 Pd    0.01540   -0.04010   -0.12403
 62 Pd   -0.01090   -0.01066   -0.00011
 63 O     0.01946   -0.01057    0.00512
 64 O    -0.01633    0.00215    0.00915
 65 O    -0.00139   -0.02141   -0.00078
 66 O    -0.00659    0.04559   -0.02472
 67 Pd    0.06728    0.06775   -0.06205
 68 Pd   -0.02230   -0.00047    0.04726
 69 O    -0.02931   -0.27122    0.26502
 70 O     0.04140   -0.26541    0.22079
 71 O     0.00570    0.02246    0.04358
 72 N     0.34811    1.01257    0.56189
 73 N     0.01024   -1.57198    0.13257
 74 O     0.14802    0.22534    0.05324
 75 H    -0.33146    0.81342   -0.47983

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.060777    1.328529   23.426182    ( 0.0000,  0.0000,  0.0000)
  73 N      3.237026    2.094166   24.219770    ( 0.0000,  0.0000,  0.0000)
  74 O      3.454200    2.727983   25.245359    ( 0.0000,  0.0000,  0.0000)
  75 H      2.476921    3.770205   24.124830    ( 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  22:56:18  -2.41   +inf  -348.768904    4      1      
iter:   2  23:00:13  -1.69  -2.01  -384.881327    38     1      
iter:   3  23:04:09  -2.14  -1.31  -348.766489    34     1      
iter:   4  23:08:04  -2.66  -1.96  -347.688786    37     1      
iter:   5  23:11:59  -3.38  -2.37  -347.479419    3      1      
iter:   6  23:15:54  -3.65  -2.74  -347.441756    3      1      
iter:   7  23:19:50  -3.82  -2.97  -347.441623    3      1      
iter:   8  23:23:45  -3.98  -2.66  -347.402305    3      1      
iter:   9  23:27:39  -4.26  -3.11  -347.396875    3      1      
iter:  10  23:31:32  -4.20  -3.33  -347.388988    3      1      
iter:  11  23:35:26  -4.34  -3.21  -347.395349    2      1      
iter:  12  23:39:20  -4.62  -2.96  -347.384694    3      1      
iter:  13  23:43:13  -4.87  -3.52  -347.383787    3      1      
iter:  14  23:47:06  -4.77  -3.65  -347.382880    3      1      
iter:  15  23:51:00  -4.53  -3.67  -347.386326    3      1      
iter:  16  23:54:53  -5.43  -3.45  -347.384313    3      1      
iter:  17  23:58:47  -5.51  -3.48  -347.383868    2      1      
iter:  18  00:02:41  -5.57  -3.77  -347.383826    3      1      
iter:  19  00:06:35  -5.39  -3.74  -347.384504    2      1      
iter:  20  00:10:19  -5.57  -3.62  -347.383625    2      1      
iter:  21  00:14:12  -5.67  -3.90  -347.383402    3      1      
iter:  22  00:18:06  -5.65  -4.06  -347.382935    2      1      
iter:  23  00:21:59  -6.40  -4.13  -347.383059    2      1      
iter:  24  00:25:43  -6.82  -4.25  -347.383007    2      1      
iter:  25  00:29:26  -7.45  -4.53  -347.383119    2      1      

Converged after 25 iterations.

Dipole moment: (-55.325169, -37.668810, 0.544141) |e|*Ang

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

Kinetic:        +47.047883
Potential:     -252.481966
External:        +0.000000
XC:            -162.779419
Entropy (-ST):   -2.121886
Local:          +21.891325
--------------------------
Free energy:   -348.444062
Extrapolated:  -347.383119

Fermi level: -6.40087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.45366    0.13977
  0   343     -6.45129    0.13854
  0   344     -6.42193    0.12276
  0   345     -6.37853    0.09875

  1   342     -6.40617    0.22810
  1   343     -6.39138    0.21168
  1   344     -6.37108    0.18937
  1   345     -6.36529    0.18310



Forces in eV/Ang:
  0 O    -0.00014   -0.01817    0.89518
  1 Pd    0.00094   -0.00409   -0.14583
  2 Pd    0.00037    0.03846    0.34413
  3 O    -1.44186    0.00013   -0.73396
  4 O     1.44202    0.00000   -0.73388
  5 O    -0.00130   -0.03762   -1.18908
  6 O    -0.00078    0.00101    1.09203
  7 Pd   -0.00089    0.01675    0.27732
  8 Pd   -0.00300    0.09463    0.60411
  9 O    -1.17788    0.00346    0.07333
 10 O     1.17886    0.00406    0.07337
 11 O    -0.01062   -0.02257   -0.47029
 12 O     0.00309   -0.18164   -0.17578
 13 Pd   -0.00275    0.02829   -0.11786
 14 Pd   -0.00534   -0.01020   -0.00519
 15 O    -0.02259    0.02189    0.00811
 16 O     0.02203    0.02544    0.01333
 17 O     0.00358    0.05783   -0.15328
 18 O    -0.01767    0.00023   -0.02536
 19 Pd    0.03937   -0.10215   -0.04604
 20 Pd   -0.06321   -0.36020   -0.31208
 21 O     0.04567   -0.04015   -0.07701
 22 O    -0.09956   -0.17370   -0.26489
 23 O    -0.03598    0.04801    0.15932
 24 O     0.00024    0.00365    0.86946
 25 Pd    0.00119   -0.02931   -0.14905
 26 Pd    0.00006    0.00023    0.34840
 27 O    -1.44947    0.01386   -0.73438
 28 O     1.44960    0.01393   -0.73347
 29 O    -0.00187    0.00729   -1.18107
 30 O     0.00045   -0.00066    1.14095
 31 Pd    0.00721   -0.03087    0.26807
 32 Pd   -0.00622   -0.03366    0.39904
 33 O    -1.19526   -0.02156    0.06444
 34 O     1.19558   -0.01983    0.05710
 35 O    -0.00511    0.01645   -0.50044
 36 O     0.02178    0.01109    0.23623
 37 Pd    0.02701    0.01579   -0.08768
 38 Pd    0.00374   -0.00924    0.01180
 39 O     0.01045    0.03612    0.02815
 40 O    -0.04050   -0.00520    0.02354
 41 O    -0.00965    0.01323   -0.07499
 42 O    -0.00880   -0.01199    0.00758
 43 Pd    0.07246    0.03101   -0.26880
 44 Pd   -0.04416    0.18981   -0.60689
 45 O    -0.08389    0.15327    0.52611
 46 O     0.03375    0.15003    0.51627
 47 O    -0.00778   -0.13318    0.24471
 48 O    -0.00089    0.01561    0.88912
 49 Pd    0.00118    0.03175   -0.14640
 50 Pd   -0.00021   -0.03837    0.34069
 51 O    -1.45189   -0.01402   -0.73343
 52 O     1.45182   -0.01407   -0.73303
 53 O    -0.00080    0.03327   -1.19221
 54 O     0.00101   -0.00194    1.10104
 55 Pd   -0.00189    0.01874    0.25295
 56 Pd   -0.00188   -0.06848    0.45822
 57 O    -1.20148    0.01573    0.07111
 58 O     1.20269    0.01267    0.07186
 59 O    -0.00818   -0.00600   -0.44749
 60 O    -0.00274    0.17915   -0.11823
 61 Pd    0.01556   -0.04219   -0.12677
 62 Pd   -0.01108   -0.01111   -0.00038
 63 O     0.01837   -0.01058    0.00487
 64 O    -0.01518    0.00217    0.00905
 65 O    -0.00147   -0.02069    0.00162
 66 O    -0.00546    0.04499   -0.02685
 67 Pd    0.06929    0.06910   -0.06033
 68 Pd   -0.02335   -0.00549    0.05021
 69 O    -0.03119   -0.27084    0.26750
 70 O     0.04385   -0.26394    0.22136
 71 O     0.00530    0.02681    0.05318
 72 N    -0.21808   -1.26264   -1.72291
 73 N     0.74737    1.01350    3.11390
 74 O    -0.13421   -0.07070   -0.78275
 75 H    -0.27252    0.82469   -0.35815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.064226    1.333850   23.421500    ( 0.0000,  0.0000,  0.0000)
  73 N      3.242737    2.078997   24.244891    ( 0.0000,  0.0000,  0.0000)
  74 O      3.455480    2.730457   25.240652    ( 0.0000,  0.0000,  0.0000)
  75 H      2.469834    3.788186   24.114993    ( 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  00:48:33  -2.49   +inf  -347.699272    3      1      
iter:   2  00:52:26  -2.37  -2.34  -357.335478    3      1      
iter:   3  00:56:18  -2.81  -1.60  -347.584937    4      1      
iter:   4  01:00:11  -3.24  -2.51  -347.490828    3      1      
iter:   5  01:04:03  -3.89  -3.08  -347.478033    3      1      
iter:   6  01:07:55  -4.16  -3.08  -347.470103    3      1      
iter:   7  01:11:47  -4.34  -3.31  -347.471696    3      1      
iter:   8  01:15:39  -4.65  -3.33  -347.472998    3      1      
iter:   9  01:19:33  -5.27  -3.26  -347.468272    3      1      
iter:  10  01:23:27  -5.39  -3.69  -347.469115    3      1      
iter:  11  01:27:20  -4.93  -3.71  -347.468081    3      1      
iter:  12  01:31:12  -4.75  -3.57  -347.467512    3      1      
iter:  13  01:35:06  -5.06  -3.79  -347.467602    2      1      
iter:  14  01:38:58  -5.96  -4.27  -347.467516    2      1      
iter:  15  01:42:50  -6.35  -4.39  -347.467500    2      1      
iter:  16  01:46:42  -6.42  -4.28  -347.467303    2      1      
iter:  17  01:50:34  -6.98  -4.28  -347.467396    2      1      
iter:  18  01:54:18  -6.94  -4.63  -347.467526    2      1      
iter:  19  01:58:02  -6.92  -4.57  -347.467274    2      1      
iter:  20  02:01:45  -7.34  -4.50  -347.467342    2      1      
iter:  21  02:05:28  -7.87  -4.48  -347.467384    2      1      

Converged after 21 iterations.

Dipole moment: (-55.315120, -37.669282, 0.556642) |e|*Ang

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

Kinetic:        +46.762133
Potential:     -252.298837
External:        +0.000000
XC:            -162.766272
Entropy (-ST):   -2.117845
Local:          +21.894514
--------------------------
Free energy:   -348.526307
Extrapolated:  -347.467384

Fermi level: -6.39079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.44359    0.13978
  0   343     -6.44131    0.13860
  0   344     -6.41103    0.12232
  0   345     -6.36036    0.09433

  1   342     -6.39673    0.22883
  1   343     -6.38104    0.21140
  1   344     -6.36086    0.18921
  1   345     -6.35535    0.18325



Forces in eV/Ang:
  0 O    -0.00013   -0.01821    0.89633
  1 Pd    0.00089   -0.00410   -0.14374
  2 Pd    0.00039    0.03840    0.34466
  3 O    -1.44245    0.00012   -0.73258
  4 O     1.44262    0.00002   -0.73249
  5 O    -0.00127   -0.03746   -1.18858
  6 O    -0.00079    0.00096    1.08661
  7 Pd   -0.00074    0.01678    0.27591
  8 Pd   -0.00297    0.09365    0.60484
  9 O    -1.17815    0.00342    0.07377
 10 O     1.17911    0.00406    0.07383
 11 O    -0.01052   -0.02264   -0.46955
 12 O     0.00298   -0.18246   -0.17668
 13 Pd   -0.00264    0.02980   -0.11594
 14 Pd   -0.00566   -0.00993   -0.00518
 15 O    -0.02208    0.02157    0.00855
 16 O     0.02159    0.02526    0.01405
 17 O     0.00340    0.05353   -0.14386
 18 O    -0.01875    0.00092   -0.02283
 19 Pd    0.04039   -0.10335   -0.05041
 20 Pd   -0.06399   -0.34435   -0.26325
 21 O     0.05050   -0.04705   -0.08649
 22 O    -0.10195   -0.17601   -0.26987
 23 O    -0.03654    0.04962    0.14998
 24 O     0.00024    0.00365    0.87054
 25 Pd    0.00109   -0.02939   -0.14724
 26 Pd    0.00010    0.00023    0.34891
 27 O    -1.45006    0.01379   -0.73308
 28 O     1.45017    0.01385   -0.73210
 29 O    -0.00181    0.00714   -1.18098
 30 O     0.00036   -0.00070    1.13572
 31 Pd    0.00744   -0.03084    0.26687
 32 Pd   -0.00599   -0.03290    0.39979
 33 O    -1.19534   -0.02159    0.06484
 34 O     1.19557   -0.01985    0.05752
 35 O    -0.00511    0.01651   -0.49946
 36 O     0.02141    0.01146    0.23493
 37 Pd    0.02700    0.01729   -0.09034
 38 Pd    0.00395   -0.00962    0.01141
 39 O     0.01203    0.03641    0.02781
 40 O    -0.04196   -0.00511    0.02319
 41 O    -0.00933    0.01551   -0.07893
 42 O    -0.00903   -0.01204    0.00916
 43 Pd    0.07973    0.03149   -0.26490
 44 Pd   -0.05138    0.18901   -0.58371
 45 O    -0.07412    0.15849    0.50417
 46 O     0.01900    0.15677    0.48500
 47 O    -0.00814   -0.13414    0.24156
 48 O    -0.00088    0.01561    0.89022
 49 Pd    0.00111    0.03190   -0.14437
 50 Pd   -0.00017   -0.03832    0.34142
 51 O    -1.45247   -0.01394   -0.73209
 52 O     1.45241   -0.01401   -0.73169
 53 O    -0.00074    0.03323   -1.19161
 54 O     0.00093   -0.00184    1.09542
 55 Pd   -0.00177    0.01864    0.25152
 56 Pd   -0.00196   -0.06806    0.45742
 57 O    -1.20164    0.01576    0.07147
 58 O     1.20289    0.01272    0.07226
 59 O    -0.00802   -0.00594   -0.44695
 60 O    -0.00270    0.17989   -0.11907
 61 Pd    0.01557   -0.04464   -0.12601
 62 Pd   -0.01144   -0.01108   -0.00106
 63 O     0.01881   -0.01048    0.00508
 64 O    -0.01559    0.00221    0.00950
 65 O    -0.00108   -0.02036    0.00166
 66 O    -0.00662    0.04457   -0.02355
 67 Pd    0.07259    0.07023   -0.05976
 68 Pd   -0.02330   -0.00661    0.04563
 69 O    -0.02770   -0.26986    0.26524
 70 O     0.04083   -0.26300    0.21796
 71 O     0.00512    0.02403    0.04736
 72 N    -0.06018   -0.51661   -0.86859
 73 N     0.55127   -0.11030    1.70414
 74 O    -0.04740    0.19618   -0.20638
 75 H    -0.31517    0.91659   -0.38272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.068476    1.340198   23.415024    ( 0.0000,  0.0000,  0.0000)
  73 N      3.251337    2.056615   24.276908    ( 0.0000,  0.0000,  0.0000)
  74 O      3.456961    2.735491   25.236232    ( 0.0000,  0.0000,  0.0000)
  75 H      2.460081    3.813819   24.101794    ( 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  02:19:43  -2.25   +inf  -347.569458    2      1      
iter:   2  02:23:35  -2.99  -3.20  -347.593704    2      1      
iter:   3  02:27:29  -3.44  -2.72  -347.587292    2      1      
iter:   4  02:31:20  -3.57  -2.79  -347.558181    3      1      
iter:   5  02:35:11  -3.85  -3.05  -347.559408    3      1      
iter:   6  02:39:03  -4.33  -3.23  -347.553427    3      1      
iter:   7  02:42:55  -4.85  -3.54  -347.553185    2      1      
iter:   8  02:46:47  -4.90  -3.59  -347.556328    2      1      
iter:   9  02:50:38  -5.20  -3.13  -347.554604    2      1      
iter:  10  02:54:29  -4.86  -3.31  -347.550640    3      1      
iter:  11  02:58:22  -4.79  -3.88  -347.551611    3      1      
iter:  12  03:02:15  -5.01  -3.84  -347.550350    3      1      
iter:  13  03:06:09  -5.37  -3.94  -347.550732    3      1      
iter:  14  03:10:01  -5.74  -4.16  -347.550718    2      1      
iter:  15  03:13:55  -6.18  -3.75  -347.551212    2      1      
iter:  16  03:17:46  -6.45  -3.82  -347.550571    2      1      
iter:  17  03:21:36  -6.69  -4.36  -347.550747    2      1      
iter:  18  03:25:19  -7.05  -4.39  -347.550557    2      1      
iter:  19  03:29:01  -6.85  -4.47  -347.550630    2      1      
iter:  20  03:32:44  -6.66  -4.49  -347.550568    2      1      
iter:  21  03:36:28  -6.63  -4.38  -347.551548    2      1      
iter:  22  03:40:10  -6.65  -3.72  -347.550521    2      1      
iter:  23  03:43:53  -6.81  -4.64  -347.550663    2      1      
iter:  24  03:47:35  -7.20  -4.56  -347.550591    2      1      
iter:  25  03:51:18  -7.46  -4.90  -347.550619    2      1      

Converged after 25 iterations.

Dipole moment: (-55.305904, -37.661112, 0.560139) |e|*Ang

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

Kinetic:        +45.962581
Potential:     -251.693333
External:        +0.000000
XC:            -162.658635
Entropy (-ST):   -2.113109
Local:          +21.895322
--------------------------
Free energy:   -348.607173
Extrapolated:  -347.550619

Fermi level: -6.38795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.44067    0.13974
  0   343     -6.43836    0.13854
  0   344     -6.40763    0.12201
  0   345     -6.34921    0.08985

  1   342     -6.39460    0.22960
  1   343     -6.37806    0.21124
  1   344     -6.35800    0.18918
  1   345     -6.35261    0.18336



Forces in eV/Ang:
  0 O    -0.00011   -0.01808    0.89652
  1 Pd    0.00082   -0.00362   -0.14315
  2 Pd    0.00040    0.03886    0.34490
  3 O    -1.44246    0.00033   -0.73276
  4 O     1.44265    0.00026   -0.73266
  5 O    -0.00124   -0.03733   -1.18906
  6 O    -0.00078    0.00143    1.08564
  7 Pd   -0.00058    0.01722    0.27528
  8 Pd   -0.00291    0.09321    0.60630
  9 O    -1.17807    0.00355    0.07297
 10 O     1.17898    0.00422    0.07305
 11 O    -0.01046   -0.02224   -0.46986
 12 O     0.00282   -0.18317   -0.17819
 13 Pd   -0.00246    0.03282   -0.11437
 14 Pd   -0.00605   -0.00916   -0.00570
 15 O    -0.02220    0.02141    0.00778
 16 O     0.02183    0.02531    0.01366
 17 O     0.00362    0.04776   -0.13749
 18 O    -0.01969    0.00104   -0.02279
 19 Pd    0.04130   -0.10211   -0.04867
 20 Pd   -0.06625   -0.32749   -0.22218
 21 O     0.05237   -0.05125   -0.09457
 22 O    -0.10085   -0.17481   -0.27354
 23 O    -0.03633    0.05221    0.13911
 24 O     0.00025    0.00358    0.87085
 25 Pd    0.00097   -0.02919   -0.14658
 26 Pd    0.00015   -0.00004    0.34924
 27 O    -1.45026    0.01393   -0.73296
 28 O     1.45035    0.01400   -0.73190
 29 O    -0.00173    0.00706   -1.18155
 30 O     0.00028   -0.00100    1.13443
 31 Pd    0.00770   -0.03058    0.26624
 32 Pd   -0.00568   -0.03226    0.40057
 33 O    -1.19524   -0.02139    0.06400
 34 O     1.19533   -0.01965    0.05668
 35 O    -0.00510    0.01634   -0.49968
 36 O     0.02080    0.01149    0.23451
 37 Pd    0.02705    0.01947   -0.09411
 38 Pd    0.00410   -0.01024    0.01074
 39 O     0.01314    0.03678    0.02634
 40 O    -0.04306   -0.00505    0.02199
 41 O    -0.00869    0.01810   -0.07845
 42 O    -0.00980   -0.01130    0.00850
 43 Pd    0.08772    0.02890   -0.25245
 44 Pd   -0.06038    0.18513   -0.55363
 45 O    -0.06804    0.16209    0.48432
 46 O     0.00633    0.16302    0.45565
 47 O    -0.00698   -0.13726    0.24095
 48 O    -0.00088    0.01550    0.89023
 49 Pd    0.00101    0.03130   -0.14367
 50 Pd   -0.00011   -0.03853    0.34176
 51 O    -1.45252   -0.01430   -0.73221
 52 O     1.45248   -0.01441   -0.73181
 53 O    -0.00069    0.03318   -1.19155
 54 O     0.00085   -0.00198    1.09487
 55 Pd   -0.00165    0.01791    0.25092
 56 Pd   -0.00201   -0.06819    0.45670
 57 O    -1.20164    0.01539    0.07070
 58 O     1.20290    0.01240    0.07150
 59 O    -0.00796   -0.00611   -0.44742
 60 O    -0.00260    0.18077   -0.12018
 61 Pd    0.01569   -0.04857   -0.12451
 62 Pd   -0.01167   -0.01140   -0.00180
 63 O     0.01886   -0.01060    0.00440
 64 O    -0.01561    0.00205    0.00910
 65 O    -0.00075   -0.02062    0.00392
 66 O    -0.00671    0.04418   -0.02347
 67 Pd    0.07626    0.07146   -0.05565
 68 Pd   -0.02315   -0.00611    0.04092
 69 O    -0.02693   -0.27010    0.26358
 70 O     0.04046   -0.26319    0.21501
 71 O     0.00479    0.02185    0.04344
 72 N     0.13733    0.22736    0.20437
 73 N     0.30582   -1.16096   -0.04778
 74 O     0.02813    0.55249    0.42009
 75 H    -0.31681    0.97021   -0.38082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.073685    1.349135   23.412260    ( 0.0000,  0.0000,  0.0000)
  73 N      3.260085    2.028246   24.303717    ( 0.0000,  0.0000,  0.0000)
  74 O      3.458635    2.743282   25.234526    ( 0.0000,  0.0000,  0.0000)
  75 H      2.449610    3.842269   24.087665    ( 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  03:59:37  -2.24   +inf  -347.676289    2      1      
iter:   2  04:03:25  -2.71  -2.66  -350.327577    3      1      
iter:   3  04:07:15  -3.19  -1.83  -347.689324    4      1      
iter:   4  04:11:04  -3.53  -2.61  -347.637796    3      1      
iter:   5  04:14:50  -3.95  -3.03  -347.624602    3      1      
iter:   6  04:18:40  -4.35  -3.62  -347.625116    3      1      
iter:   7  04:22:29  -4.54  -3.71  -347.623598    3      1      
iter:   8  04:26:21  -4.49  -3.61  -347.622882    2      1      
iter:   9  04:30:13  -4.89  -3.84  -347.623800    3      1      
iter:  10  04:34:01  -5.34  -3.71  -347.623384    2      1      
iter:  11  04:37:54  -5.77  -4.03  -347.622670    3      1      
iter:  12  04:41:44  -6.06  -4.02  -347.623134    3      1      
iter:  13  04:45:35  -6.24  -4.23  -347.623196    2      1      
iter:  14  04:49:24  -6.45  -4.01  -347.623055    2      1      
iter:  15  04:53:16  -6.70  -4.51  -347.623088    2      1      
iter:  16  04:57:06  -6.74  -4.59  -347.623081    2      1      
iter:  17  05:00:57  -6.65  -4.54  -347.622700    2      1      
iter:  18  05:04:37  -7.01  -4.29  -347.623012    2      1      
iter:  19  05:08:18  -7.44  -4.42  -347.623003    2      1      

Converged after 19 iterations.

Dipole moment: (-55.303781, -37.650774, 0.544993) |e|*Ang

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

Kinetic:        +45.568041
Potential:     -251.441987
External:        +0.000000
XC:            -162.593485
Entropy (-ST):   -2.109003
Local:          +21.898929
--------------------------
Free energy:   -348.677504
Extrapolated:  -347.623003

Fermi level: -6.40056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.45310    0.13964
  0   343     -6.45072    0.13841
  0   344     -6.41991    0.12183
  0   345     -6.35747    0.08754

  1   342     -6.40769    0.23014
  1   343     -6.39053    0.21109
  1   344     -6.37072    0.18931
  1   345     -6.36534    0.18349



Forces in eV/Ang:
  0 O    -0.00011   -0.01833    0.89599
  1 Pd    0.00076   -0.00387   -0.14258
  2 Pd    0.00040    0.03842    0.34404
  3 O    -1.44217    0.00010   -0.73282
  4 O     1.44238    0.00006   -0.73271
  5 O    -0.00121   -0.03726   -1.18932
  6 O    -0.00077    0.00100    1.08792
  7 Pd   -0.00044    0.01697    0.27598
  8 Pd   -0.00283    0.09157    0.60788
  9 O    -1.17803    0.00321    0.07325
 10 O     1.17889    0.00389    0.07338
 11 O    -0.01044   -0.02275   -0.46913
 12 O     0.00269   -0.18408   -0.17731
 13 Pd   -0.00255    0.03852   -0.11149
 14 Pd   -0.00649   -0.00921   -0.00385
 15 O    -0.02222    0.02111    0.00769
 16 O     0.02200    0.02520    0.01397
 17 O     0.00366    0.04233   -0.13581
 18 O    -0.02070    0.00103   -0.02303
 19 Pd    0.04155   -0.10253   -0.04211
 20 Pd   -0.06453   -0.31028   -0.18686
 21 O     0.05496   -0.05231   -0.09762
 22 O    -0.10056   -0.17310   -0.27339
 23 O    -0.03543    0.05213    0.13643
 24 O     0.00025    0.00369    0.87021
 25 Pd    0.00085   -0.02942   -0.14646
 26 Pd    0.00019    0.00024    0.34816
 27 O    -1.44985    0.01377   -0.73318
 28 O     1.44993    0.01384   -0.73206
 29 O    -0.00163    0.00694   -1.18172
 30 O     0.00020   -0.00081    1.13737
 31 Pd    0.00792   -0.03069    0.26713
 32 Pd   -0.00537   -0.03074    0.40243
 33 O    -1.19505   -0.02161    0.06431
 34 O     1.19501   -0.01989    0.05698
 35 O    -0.00510    0.01665   -0.49871
 36 O     0.02013    0.01205    0.23604
 37 Pd    0.02712    0.01850   -0.09567
 38 Pd    0.00414   -0.01035    0.01220
 39 O     0.01399    0.03685    0.02603
 40 O    -0.04392   -0.00529    0.02213
 41 O    -0.00853    0.01949   -0.07505
 42 O    -0.01053   -0.01105    0.00814
 43 Pd    0.09170    0.02643   -0.24112
 44 Pd   -0.06532    0.18220   -0.52942
 45 O    -0.06339    0.16160    0.47132
 46 O    -0.00420    0.16517    0.43410
 47 O    -0.00738   -0.14001    0.23949
 48 O    -0.00087    0.01561    0.88979
 49 Pd    0.00092    0.03178   -0.14322
 50 Pd   -0.00008   -0.03834    0.34115
 51 O    -1.45216   -0.01391   -0.73236
 52 O     1.45214   -0.01403   -0.73197
 53 O    -0.00064    0.03326   -1.19151
 54 O     0.00077   -0.00175    1.09654
 55 Pd   -0.00156    0.01823    0.25178
 56 Pd   -0.00204   -0.06811    0.45740
 57 O    -1.20163    0.01595    0.07098
 58 O     1.20289    0.01300    0.07180
 59 O    -0.00796   -0.00586   -0.44665
 60 O    -0.00250    0.18098   -0.12051
 61 Pd    0.01583   -0.05105   -0.12208
 62 Pd   -0.01178   -0.01147   -0.00079
 63 O     0.01879   -0.01020    0.00451
 64 O    -0.01552    0.00241    0.00949
 65 O    -0.00077   -0.02031    0.00906
 66 O    -0.00652    0.04420   -0.02341
 67 Pd    0.07890    0.07366   -0.05257
 68 Pd   -0.02305   -0.00481    0.04375
 69 O    -0.02651   -0.26957    0.26135
 70 O     0.04020   -0.26170    0.21098
 71 O     0.00431    0.02238    0.04254
 72 N     0.12678    0.11202    0.38788
 73 N     0.27262   -0.91488   -0.34176
 74 O    -0.06436    0.53662    0.41553
 75 H    -0.24923    0.90897   -0.34418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.078885    1.354883   23.410132    ( 0.0000,  0.0000,  0.0000)
  73 N      3.270663    2.001095   24.331120    ( 0.0000,  0.0000,  0.0000)
  74 O      3.458536    2.753494   25.232068    ( 0.0000,  0.0000,  0.0000)
  75 H      2.439175    3.874529   24.072675    ( 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  05:28:55  -2.22   +inf  -347.759510    4      1      
iter:   2  05:32:47  -2.65  -2.58  -351.129202    4      1      
iter:   3  05:36:37  -2.94  -1.80  -347.812897    3      1      
iter:   4  05:40:25  -3.43  -2.48  -347.747111    3      1      
iter:   5  05:44:14  -3.89  -2.63  -347.688725    3      1      
iter:   6  05:47:58  -4.28  -3.29  -347.684199    3      1      
iter:   7  05:51:47  -4.53  -3.35  -347.682259    3      1      
iter:   8  05:55:37  -4.74  -3.43  -347.681849    3      1      
iter:   9  05:59:22  -4.57  -3.36  -347.679407    3      1      
iter:  10  06:03:11  -4.80  -3.71  -347.678349    2      1      
iter:  11  06:06:56  -5.12  -3.70  -347.678955    3      1      
iter:  12  06:10:47  -5.44  -3.70  -347.677990    2      1      
iter:  13  06:14:23  -5.96  -3.81  -347.678512    3      1      
iter:  14  06:18:29  -6.03  -4.09  -347.678219    2      1      
iter:  15  06:22:15  -6.03  -3.84  -347.678209    2      1      
iter:  16  06:26:06  -6.06  -3.74  -347.678200    2      1      
iter:  17  06:29:45  -5.98  -4.09  -347.678551    2      1      
iter:  18  06:33:28  -6.23  -3.82  -347.678127    3      1      
iter:  19  06:37:12  -5.83  -4.22  -347.678703    2      1      
iter:  20  06:40:49  -6.49  -4.25  -347.678315    2      1      
iter:  21  06:44:32  -7.00  -4.74  -347.678282    2      1      
iter:  22  06:48:14  -7.02  -4.47  -347.678400    2      1      
iter:  23  06:51:51  -7.63  -4.77  -347.678416    2      1      

Converged after 23 iterations.

Dipole moment: (-55.302449, -37.632182, 0.522697) |e|*Ang

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

Kinetic:        +44.534681
Potential:     -250.676047
External:        +0.000000
XC:            -162.382314
Entropy (-ST):   -2.105883
Local:          +21.898205
--------------------------
Free energy:   -348.731358
Extrapolated:  -347.678416

Fermi level: -6.41959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.47172    0.13943
  0   343     -6.46931    0.13818
  0   344     -6.43880    0.12175
  0   345     -6.37439    0.08642

  1   342     -6.42717    0.23064
  1   343     -6.40956    0.21109
  1   344     -6.38957    0.18912
  1   345     -6.38420    0.18331



Forces in eV/Ang:
  0 O    -0.00010   -0.01833    0.89650
  1 Pd    0.00070   -0.00388   -0.14362
  2 Pd    0.00041    0.03844    0.34493
  3 O    -1.44275    0.00008   -0.73278
  4 O     1.44295    0.00006   -0.73266
  5 O    -0.00123   -0.03710   -1.19007
  6 O    -0.00078    0.00101    1.08524
  7 Pd   -0.00033    0.01705    0.27495
  8 Pd   -0.00274    0.09079    0.60752
  9 O    -1.17802    0.00325    0.07283
 10 O     1.17886    0.00394    0.07296
 11 O    -0.01037   -0.02284   -0.46960
 12 O     0.00263   -0.18568   -0.17778
 13 Pd   -0.00292    0.04479   -0.11048
 14 Pd   -0.00668   -0.00904   -0.00360
 15 O    -0.02254    0.02106    0.00757
 16 O     0.02233    0.02537    0.01417
 17 O     0.00265    0.03508   -0.14638
 18 O    -0.02117    0.00128   -0.02282
 19 Pd    0.04194   -0.10234   -0.04201
 20 Pd   -0.06558   -0.29413   -0.13271
 21 O     0.05560   -0.05413   -0.10626
 22 O    -0.09865   -0.16871   -0.27541
 23 O    -0.03226    0.05383    0.12538
 24 O     0.00027    0.00370    0.87076
 25 Pd    0.00074   -0.02943   -0.14769
 26 Pd    0.00022    0.00027    0.34897
 27 O    -1.45046    0.01378   -0.73313
 28 O     1.45053    0.01385   -0.73195
 29 O    -0.00165    0.00674   -1.18265
 30 O     0.00017   -0.00078    1.13472
 31 Pd    0.00808   -0.03060    0.26625
 32 Pd   -0.00507   -0.02975    0.40215
 33 O    -1.19491   -0.02162    0.06383
 34 O     1.19481   -0.01990    0.05652
 35 O    -0.00509    0.01677   -0.49899
 36 O     0.01991    0.01437    0.23531
 37 Pd    0.02675    0.01715   -0.09932
 38 Pd    0.00431   -0.01045    0.01221
 39 O     0.01464    0.03703    0.02526
 40 O    -0.04457   -0.00536    0.02161
 41 O    -0.00847    0.02186   -0.07840
 42 O    -0.01106   -0.01072    0.00769
 43 Pd    0.09681    0.02386   -0.23069
 44 Pd   -0.07312    0.17822   -0.50276
 45 O    -0.06069    0.16183    0.45647
 46 O    -0.01109    0.16674    0.41630
 47 O    -0.00246   -0.14183    0.24144
 48 O    -0.00086    0.01557    0.89030
 49 Pd    0.00084    0.03181   -0.14427
 50 Pd   -0.00004   -0.03839    0.34223
 51 O    -1.45273   -0.01390   -0.73234
 52 O     1.45273   -0.01404   -0.73193
 53 O    -0.00067    0.03334   -1.19204
 54 O     0.00072   -0.00177    1.09381
 55 Pd   -0.00150    0.01804    0.25079
 56 Pd   -0.00204   -0.06844    0.45633
 57 O    -1.20171    0.01590    0.07041
 58 O     1.20300    0.01301    0.07126
 59 O    -0.00793   -0.00584   -0.44724
 60 O    -0.00226    0.17968   -0.12133
 61 Pd    0.01606   -0.05348   -0.12189
 62 Pd   -0.01188   -0.01184   -0.00093
 63 O     0.01846   -0.01018    0.00427
 64 O    -0.01525    0.00239    0.00958
 65 O    -0.00045   -0.02041    0.01050
 66 O    -0.00675    0.04366   -0.02242
 67 Pd    0.08207    0.07545   -0.05029
 68 Pd   -0.02277   -0.00228    0.03687
 69 O    -0.02597   -0.26962    0.25937
 70 O     0.04005   -0.26179    0.20771
 71 O     0.00434    0.01996    0.03652
 72 N     0.22249    0.21701    0.89494
 73 N     0.17859   -0.98294   -0.93376
 74 O    -0.09786    0.46493    0.49178
 75 H    -0.17972    0.82433   -0.31529

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.085289    1.359130   23.412774    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282407    1.972973   24.356073    ( 0.0000,  0.0000,  0.0000)
  74 O      3.456803    2.764570   25.228819    ( 0.0000,  0.0000,  0.0000)
  75 H      2.429254    3.909952   24.056965    ( 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  07:00:11  -2.25   +inf  -347.751122    3      1      
iter:   2  07:04:03  -2.87  -2.73  -348.374647    4      1      
iter:   3  07:07:49  -3.26  -2.15  -347.890258    3      1      
iter:   4  07:11:39  -3.59  -2.44  -347.744316    3      1      
iter:   5  07:15:31  -4.01  -2.86  -347.729804    3      1      
iter:   6  07:19:16  -4.37  -3.15  -347.725647    3      1      
iter:   7  07:23:05  -4.62  -3.49  -347.722278    3      1      
iter:   8  07:26:48  -4.81  -3.73  -347.723880    3      1      
iter:   9  07:30:37  -5.12  -3.46  -347.721948    3      1      
iter:  10  07:34:27  -5.15  -3.71  -347.721353    3      1      
iter:  11  07:38:09  -5.04  -4.00  -347.721142    3      1      
iter:  12  07:41:58  -5.63  -3.48  -347.722039    3      1      
iter:  13  07:45:37  -5.58  -3.71  -347.721055    2      1      
iter:  14  07:49:28  -5.76  -4.05  -347.722892    3      1      
iter:  15  07:53:11  -5.85  -3.42  -347.720890    3      1      
iter:  16  07:56:52  -6.34  -4.05  -347.720926    2      1      
iter:  17  08:00:27  -6.06  -4.30  -347.720900    2      1      
iter:  18  08:04:09  -5.96  -4.56  -347.721043    2      1      
iter:  19  08:07:42  -7.02  -4.79  -347.720990    2      1      
iter:  20  08:11:24  -7.23  -4.98  -347.721023    2      1      
iter:  21  08:15:00  -7.55  -4.69  -347.721017    2      1      

Converged after 21 iterations.

Dipole moment: (-55.303424, -37.613220, 0.491238) |e|*Ang

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

Kinetic:        +43.717905
Potential:     -250.080217
External:        +0.000000
XC:            -162.202746
Entropy (-ST):   -2.103423
Local:          +21.895751
--------------------------
Free energy:   -348.772729
Extrapolated:  -347.721017

Fermi level: -6.44543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.49725    0.13927
  0   343     -6.49438    0.13777
  0   344     -6.46440    0.12162
  0   345     -6.39946    0.08601

  1   342     -6.45311    0.23074
  1   343     -6.43507    0.21072
  1   344     -6.41555    0.18926
  1   345     -6.41024    0.18351



Forces in eV/Ang:
  0 O    -0.00009   -0.01834    0.89690
  1 Pd    0.00065   -0.00389   -0.14213
  2 Pd    0.00041    0.03844    0.34434
  3 O    -1.44230    0.00012   -0.73224
  4 O     1.44252    0.00011   -0.73213
  5 O    -0.00123   -0.03700   -1.18983
  6 O    -0.00078    0.00101    1.08853
  7 Pd   -0.00026    0.01717    0.27682
  8 Pd   -0.00265    0.09013    0.60912
  9 O    -1.17812    0.00330    0.07351
 10 O     1.17892    0.00399    0.07365
 11 O    -0.01030   -0.02291   -0.46916
 12 O     0.00252   -0.18640   -0.17711
 13 Pd   -0.00349    0.05185   -0.10926
 14 Pd   -0.00686   -0.00878   -0.00316
 15 O    -0.02281    0.02116    0.00765
 16 O     0.02267    0.02566    0.01426
 17 O     0.00215    0.02977   -0.15385
 18 O    -0.02185    0.00141   -0.02358
 19 Pd    0.04150   -0.10146   -0.03637
 20 Pd   -0.06430   -0.28332   -0.08175
 21 O     0.05522   -0.05284   -0.11113
 22 O    -0.09500   -0.16128   -0.27345
 23 O    -0.02940    0.05381    0.11794
 24 O     0.00028    0.00365    0.87115
 25 Pd    0.00064   -0.02944   -0.14638
 26 Pd    0.00025    0.00027    0.34824
 27 O    -1.45003    0.01376   -0.73258
 28 O     1.45008    0.01384   -0.73137
 29 O    -0.00161    0.00656   -1.18256
 30 O     0.00012   -0.00084    1.13826
 31 Pd    0.00822   -0.03053    0.26828
 32 Pd   -0.00479   -0.02883    0.40438
 33 O    -1.19494   -0.02170    0.06454
 34 O     1.19476   -0.01996    0.05724
 35 O    -0.00507    0.01675   -0.49833
 36 O     0.01955    0.01569    0.23566
 37 Pd    0.02642    0.01490   -0.10203
 38 Pd    0.00449   -0.01061    0.01241
 39 O     0.01496    0.03713    0.02512
 40 O    -0.04497   -0.00558    0.02163
 41 O    -0.00809    0.02305   -0.07741
 42 O    -0.01142   -0.01033    0.00626
 43 Pd    0.09996    0.02084   -0.21990
 44 Pd   -0.07982    0.17362   -0.47475
 45 O    -0.05861    0.15985    0.44739
 46 O    -0.01696    0.16572    0.40202
 47 O     0.00293   -0.14375    0.24313
 48 O    -0.00085    0.01562    0.89062
 49 Pd    0.00076    0.03183   -0.14279
 50 Pd   -0.00001   -0.03839    0.34172
 51 O    -1.45227   -0.01393   -0.73182
 52 O     1.45228   -0.01408   -0.73142
 53 O    -0.00065    0.03349   -1.19164
 54 O     0.00067   -0.00169    1.09711
 55 Pd   -0.00146    0.01786    0.25279
 56 Pd   -0.00202   -0.06889    0.45782
 57 O    -1.20188    0.01590    0.07101
 58 O     1.20317    0.01305    0.07188
 59 O    -0.00792   -0.00572   -0.44671
 60 O    -0.00220    0.17841   -0.12183
 61 Pd    0.01635   -0.05556   -0.12121
 62 Pd   -0.01185   -0.01224   -0.00090
 63 O     0.01794   -0.01018    0.00450
 64 O    -0.01480    0.00239    0.00975
 65 O    -0.00049   -0.02041    0.01443
 66 O    -0.00692    0.04319   -0.02318
 67 Pd    0.08489    0.07694   -0.04662
 68 Pd   -0.02238    0.00134    0.03949
 69 O    -0.02567   -0.26959    0.25644
 70 O     0.03983   -0.26126    0.20309
 71 O     0.00418    0.01952    0.03360
 72 N     0.21495    0.02925    0.97115
 73 N     0.10786   -0.56819   -1.05722
 74 O    -0.15431    0.34376    0.41588
 75 H    -0.09493    0.69467   -0.28007

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.091872    1.359263   23.418538    ( 0.0000,  0.0000,  0.0000)
  73 N      3.294227    1.949080   24.376943    ( 0.0000,  0.0000,  0.0000)
  74 O      3.452855    2.776702   25.224263    ( 0.0000,  0.0000,  0.0000)
  75 H      2.421332    3.946187   24.041991    ( 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  08:23:11  -2.34   +inf  -347.791438    3      1      
iter:   2  08:27:03  -2.84  -2.70  -349.828631    3      1      
iter:   3  08:30:54  -3.16  -1.90  -347.790056    3      1      
iter:   4  08:34:38  -3.73  -2.73  -347.766813    3      1      
iter:   5  08:38:30  -4.11  -2.89  -347.754463    3      1      
iter:   6  08:42:21  -4.37  -3.32  -347.749068    3      1      
iter:   7  08:46:02  -4.69  -3.58  -347.749207    3      1      
iter:   8  08:49:54  -4.87  -3.50  -347.748230    3      1      
iter:   9  08:53:31  -4.93  -3.61  -347.747408    3      1      
iter:  10  08:57:23  -5.32  -3.66  -347.747000    3      1      
iter:  11  09:01:12  -5.54  -3.86  -347.747449    3      1      
iter:  12  09:04:43  -5.21  -3.70  -347.746315    2      1      
iter:  13  09:08:34  -5.71  -3.69  -347.746739    3      1      
iter:  14  09:12:23  -6.05  -4.23  -347.746537    2      1      
iter:  15  09:15:59  -6.18  -3.92  -347.746537    2      1      
iter:  16  09:19:42  -6.26  -4.48  -347.746669    2      1      
iter:  17  09:23:13  -6.33  -4.31  -347.746575    2      1      
iter:  18  09:26:58  -6.91  -4.39  -347.746615    2      1      
iter:  19  09:30:34  -7.18  -4.52  -347.746496    2      1      
iter:  20  09:33:54  -7.49  -4.67  -347.746595    2      1      

Converged after 20 iterations.

Dipole moment: (-55.305178, -37.597406, 0.460968) |e|*Ang

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

Kinetic:        +42.968331
Potential:     -249.534261
External:        +0.000000
XC:            -162.021796
Entropy (-ST):   -2.101431
Local:          +21.891846
--------------------------
Free energy:   -348.797310
Extrapolated:  -347.746595

Fermi level: -6.47074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.52227    0.13912
  0   343     -6.51864    0.13722
  0   344     -6.48953    0.12151
  0   345     -6.42511    0.08619

  1   342     -6.47864    0.23099
  1   343     -6.46031    0.21064
  1   344     -6.44090    0.18930
  1   345     -6.43552    0.18348



Forces in eV/Ang:
  0 O    -0.00009   -0.01834    0.89683
  1 Pd    0.00061   -0.00390   -0.14269
  2 Pd    0.00042    0.03854    0.34381
  3 O    -1.44230    0.00015   -0.73247
  4 O     1.44253    0.00015   -0.73236
  5 O    -0.00124   -0.03690   -1.18991
  6 O    -0.00079    0.00118    1.08949
  7 Pd   -0.00020    0.01728    0.27730
  8 Pd   -0.00258    0.08978    0.60915
  9 O    -1.17816    0.00340    0.07320
 10 O     1.17893    0.00408    0.07334
 11 O    -0.01022   -0.02286   -0.46940
 12 O     0.00240   -0.18694   -0.17594
 13 Pd   -0.00419    0.05861   -0.10860
 14 Pd   -0.00702   -0.00843   -0.00208
 15 O    -0.02282    0.02129    0.00739
 16 O     0.02274    0.02599    0.01413
 17 O     0.00130    0.02551   -0.16335
 18 O    -0.02248    0.00175   -0.02401
 19 Pd    0.04085   -0.10045   -0.03099
 20 Pd   -0.06206   -0.27535   -0.03301
 21 O     0.05363   -0.05039   -0.11570
 22 O    -0.09040   -0.15191   -0.26990
 23 O    -0.02618    0.05344    0.11189
 24 O     0.00030    0.00363    0.87109
 25 Pd    0.00055   -0.02927   -0.14702
 26 Pd    0.00027    0.00023    0.34764
 27 O    -1.45008    0.01377   -0.73269
 28 O     1.45012    0.01386   -0.73146
 29 O    -0.00160    0.00639   -1.18292
 30 O     0.00007   -0.00093    1.13928
 31 Pd    0.00834   -0.03046    0.26877
 32 Pd   -0.00454   -0.02796    0.40545
 33 O    -1.19494   -0.02167    0.06425
 34 O     1.19470   -0.01993    0.05694
 35 O    -0.00504    0.01669   -0.49846
 36 O     0.01927    0.01734    0.23563
 37 Pd    0.02599    0.01242   -0.10444
 38 Pd    0.00461   -0.01073    0.01351
 39 O     0.01542    0.03721    0.02478
 40 O    -0.04548   -0.00577    0.02150
 41 O    -0.00772    0.02410   -0.07765
 42 O    -0.01178   -0.00997    0.00489
 43 Pd    0.10164    0.01780   -0.21062
 44 Pd   -0.08586    0.16918   -0.44805
 45 O    -0.05734    0.15699    0.44076
 46 O    -0.02014    0.16235    0.39165
 47 O     0.00822   -0.14510    0.24612
 48 O    -0.00084    0.01564    0.89052
 49 Pd    0.00069    0.03166   -0.14333
 50 Pd    0.00002   -0.03844    0.34118
 51 O    -1.45227   -0.01397   -0.73200
 52 O     1.45229   -0.01414   -0.73159
 53 O    -0.00065    0.03363   -1.19172
 54 O     0.00063   -0.00176    1.09816
 55 Pd   -0.00143    0.01767    0.25332
 56 Pd   -0.00199   -0.06956    0.45824
 57 O    -1.20201    0.01577    0.07058
 58 O     1.20329    0.01294    0.07144
 59 O    -0.00791   -0.00568   -0.44687
 60 O    -0.00209    0.17660   -0.12243
 61 Pd    0.01666   -0.05757   -0.12080
 62 Pd   -0.01181   -0.01271   -0.00033
 63 O     0.01760   -0.01024    0.00430
 64 O    -0.01453    0.00232    0.00967
 65 O    -0.00049   -0.02047    0.01806
 66 O    -0.00714    0.04235   -0.02352
 67 Pd    0.08715    0.07842   -0.04365
 68 Pd   -0.02178    0.00479    0.04185
 69 O    -0.02540   -0.26966    0.25339
 70 O     0.03981   -0.26038    0.19836
 71 O     0.00413    0.01908    0.03098
 72 N     0.20186   -0.18573    0.96901
 73 N     0.02965   -0.08765   -1.06029
 74 O    -0.15065    0.15164    0.36619
 75 H    -0.02129    0.57169   -0.25660

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.098721    1.355550   23.427684    ( 0.0000,  0.0000,  0.0000)
  73 N      3.305569    1.929447   24.393135    ( 0.0000,  0.0000,  0.0000)
  74 O      3.447117    2.789832   25.218597    ( 0.0000,  0.0000,  0.0000)
  75 H      2.415876    3.983296   24.028091    ( 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  09:44:46  -2.42   +inf  -347.902116    3      1      
iter:   2  09:48:40  -2.55  -2.45  -354.204994    3      1      
iter:   3  09:52:33  -2.94  -1.68  -347.789412    4      1      
iter:   4  09:56:08  -3.54  -2.88  -347.774716    3      1      
iter:   5  10:00:01  -4.09  -3.20  -347.771306    3      1      
iter:   6  10:03:51  -4.29  -3.13  -347.763918    3      1      
iter:   7  10:07:44  -4.66  -3.68  -347.764529    3      1      
iter:   8  10:11:18  -4.87  -3.57  -347.763870    2      1      
iter:   9  10:15:10  -5.41  -3.37  -347.763845    3      1      
iter:  10  10:18:59  -5.69  -3.52  -347.762681    2      1      
iter:  11  10:22:37  -5.40  -3.88  -347.763575    3      1      
iter:  12  10:26:31  -5.13  -3.50  -347.761379    3      1      
iter:  13  10:30:21  -5.36  -3.62  -347.762004    3      1      
iter:  14  10:33:59  -5.77  -3.93  -347.761887    2      1      
iter:  15  10:37:51  -6.02  -3.94  -347.762120    2      1      
iter:  16  10:41:40  -6.71  -4.46  -347.761972    2      1      
iter:  17  10:45:10  -6.43  -4.20  -347.762119    2      1      
iter:  18  10:48:42  -6.45  -4.26  -347.762158    2      1      
iter:  19  10:52:26  -6.75  -4.44  -347.762019    2      1      
iter:  20  10:56:07  -7.44  -4.50  -347.762092    2      1      

Converged after 20 iterations.

Dipole moment: (-55.307525, -37.587238, 0.433262) |e|*Ang

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

Kinetic:        +42.411621
Potential:     -249.143902
External:        +0.000000
XC:            -161.873492
Entropy (-ST):   -2.099743
Local:          +21.893552
--------------------------
Free energy:   -348.811964
Extrapolated:  -347.762092

Fermi level: -6.49413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.54538    0.13897
  0   343     -6.54107    0.13672
  0   344     -6.51279    0.12145
  0   345     -6.44974    0.08684

  1   342     -6.50228    0.23127
  1   343     -6.48375    0.21070
  1   344     -6.46425    0.18927
  1   345     -6.45878    0.18335



Forces in eV/Ang:
  0 O    -0.00009   -0.01848    0.89707
  1 Pd    0.00059   -0.00428   -0.14303
  2 Pd    0.00042    0.03829    0.34278
  3 O    -1.44251   -0.00002   -0.73240
  4 O     1.44275   -0.00001   -0.73229
  5 O    -0.00125   -0.03694   -1.18954
  6 O    -0.00079    0.00078    1.08798
  7 Pd   -0.00015    0.01699    0.27650
  8 Pd   -0.00251    0.08881    0.60761
  9 O    -1.17805    0.00311    0.07294
 10 O     1.17880    0.00378    0.07308
 11 O    -0.01018   -0.02342   -0.46960
 12 O     0.00232   -0.18772   -0.17361
 13 Pd   -0.00488    0.06476   -0.10836
 14 Pd   -0.00719   -0.00866   -0.00114
 15 O    -0.02296    0.02104    0.00730
 16 O     0.02296    0.02594    0.01423
 17 O     0.00034    0.02228   -0.17614
 18 O    -0.02302    0.00185   -0.02434
 19 Pd    0.03963   -0.10028   -0.02702
 20 Pd   -0.05962   -0.27298    0.00289
 21 O     0.05247   -0.04723   -0.11889
 22 O    -0.08630   -0.14258   -0.26620
 23 O    -0.02320    0.05257    0.10614
 24 O     0.00031    0.00369    0.87127
 25 Pd    0.00049   -0.02918   -0.14761
 26 Pd    0.00028    0.00041    0.34652
 27 O    -1.45023    0.01367   -0.73278
 28 O     1.45027    0.01377   -0.73153
 29 O    -0.00158    0.00625   -1.18323
 30 O     0.00006   -0.00064    1.13802
 31 Pd    0.00842   -0.03054    0.26800
 32 Pd   -0.00435   -0.02655    0.40536
 33 O    -1.19466   -0.02179    0.06392
 34 O     1.19438   -0.02003    0.05662
 35 O    -0.00503    0.01706   -0.49839
 36 O     0.01903    0.02003    0.23527
 37 Pd    0.02564    0.00949   -0.10674
 38 Pd    0.00474   -0.01029    0.01450
 39 O     0.01565    0.03717    0.02441
 40 O    -0.04570   -0.00605    0.02153
 41 O    -0.00752    0.02515   -0.07965
 42 O    -0.01187   -0.00957    0.00387
 43 Pd    0.10290    0.01549   -0.20365
 44 Pd   -0.09299    0.16636   -0.41990
 45 O    -0.05652    0.15322    0.43573
 46 O    -0.02214    0.15822    0.38413
 47 O     0.01323   -0.14561    0.24926
 48 O    -0.00083    0.01572    0.89087
 49 Pd    0.00064    0.03193   -0.14371
 50 Pd    0.00004   -0.03837    0.34032
 51 O    -1.45246   -0.01370   -0.73197
 52 O     1.45249   -0.01389   -0.73156
 53 O    -0.00065    0.03383   -1.19169
 54 O     0.00060   -0.00166    1.09638
 55 Pd   -0.00140    0.01803    0.25264
 56 Pd   -0.00197   -0.07008    0.45751
 57 O    -1.20189    0.01618    0.07014
 58 O     1.20316    0.01337    0.07101
 59 O    -0.00792   -0.00549   -0.44700
 60 O    -0.00195    0.17422   -0.12274
 61 Pd    0.01697   -0.05902   -0.12062
 62 Pd   -0.01177   -0.01307    0.00031
 63 O     0.01697   -0.00984    0.00410
 64 O    -0.01397    0.00268    0.00966
 65 O    -0.00056   -0.02031    0.02067
 66 O    -0.00734    0.04171   -0.02367
 67 Pd    0.08960    0.08033   -0.04016
 68 Pd   -0.02094    0.00698    0.04399
 69 O    -0.02512   -0.26881    0.25062
 70 O     0.03935   -0.25899    0.19468
 71 O     0.00409    0.01834    0.02843
 72 N     0.21810   -0.46044    0.79922
 73 N     0.06669    0.53038   -0.79154
 74 O    -0.19996   -0.03969    0.20792
 75 H     0.04851    0.45823   -0.23812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.106462    1.348732   23.439237    ( 0.0000,  0.0000,  0.0000)
  73 N      3.317224    1.914461   24.406531    ( 0.0000,  0.0000,  0.0000)
  74 O      3.439544    2.803300   25.211463    ( 0.0000,  0.0000,  0.0000)
  75 H      2.412554    4.020973   24.015075    ( 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  11:04:23  -2.47   +inf  -347.888077    3      1      
iter:   2  11:08:03  -2.63  -2.49  -353.207715    2      1      
iter:   3  11:11:44  -3.02  -1.72  -347.795415    3      1      
iter:   4  11:15:38  -3.68  -2.96  -347.779659    3      1      
iter:   5  11:19:27  -4.06  -3.39  -347.777250    3      1      
iter:   6  11:23:16  -4.32  -3.19  -347.775685    3      1      
iter:   7  11:26:48  -4.82  -3.45  -347.773333    2      1      
iter:   8  11:30:41  -5.21  -3.67  -347.773771    3      1      
iter:   9  11:34:32  -5.56  -3.72  -347.773004    2      1      
iter:  10  11:38:21  -5.68  -4.04  -347.773115    3      1      
iter:  11  11:42:08  -5.21  -4.00  -347.772515    2      1      
iter:  12  11:45:45  -5.51  -3.74  -347.773282    3      1      
iter:  13  11:49:39  -5.61  -3.78  -347.772601    2      1      
iter:  14  11:53:28  -6.30  -4.03  -347.773139    3      1      
iter:  15  11:57:12  -6.40  -3.94  -347.772636    2      1      
iter:  16  12:00:47  -6.55  -4.27  -347.772684    2      1      
iter:  17  12:04:40  -6.87  -4.26  -347.772611    2      1      
iter:  18  12:08:21  -6.99  -4.48  -347.772815    2      1      
iter:  19  12:11:51  -7.10  -4.24  -347.772636    2      1      
iter:  20  12:15:32  -6.89  -4.56  -347.772916    2      1      
iter:  21  12:19:14  -7.09  -4.27  -347.772678    2      1      
iter:  22  12:22:56  -7.69  -4.66  -347.772722    2      1      

Converged after 22 iterations.

Dipole moment: (-55.309457, -37.580364, 0.410639) |e|*Ang

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

Kinetic:        +42.051148
Potential:     -248.903886
External:        +0.000000
XC:            -161.768211
Entropy (-ST):   -2.098456
Local:          +21.897456
--------------------------
Free energy:   -348.821950
Extrapolated:  -347.772722

Fermi level: -6.51358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.56464    0.13888
  0   343     -6.55996    0.13642
  0   344     -6.53215    0.12140
  0   345     -6.47093    0.08777

  1   342     -6.52184    0.23139
  1   343     -6.50312    0.21061
  1   344     -6.48353    0.18908
  1   345     -6.47812    0.18323



Forces in eV/Ang:
  0 O    -0.00010   -0.01856    0.89728
  1 Pd    0.00056   -0.00458   -0.14269
  2 Pd    0.00042    0.03813    0.34377
  3 O    -1.44287   -0.00010   -0.73190
  4 O     1.44312   -0.00009   -0.73179
  5 O    -0.00127   -0.03683   -1.18801
  6 O    -0.00076    0.00073    1.08510
  7 Pd   -0.00011    0.01696    0.27493
  8 Pd   -0.00244    0.08829    0.60540
  9 O    -1.17811    0.00305    0.07299
 10 O     1.17886    0.00370    0.07316
 11 O    -0.01019   -0.02350   -0.47026
 12 O     0.00221   -0.18772   -0.17121
 13 Pd   -0.00550    0.07094   -0.11076
 14 Pd   -0.00737   -0.00856   -0.00297
 15 O    -0.02300    0.02099    0.00675
 16 O     0.02310    0.02612    0.01392
 17 O    -0.00043    0.02008   -0.19308
 18 O    -0.02321    0.00210   -0.02406
 19 Pd    0.03813   -0.09962   -0.02329
 20 Pd   -0.05810   -0.27362    0.04242
 21 O     0.05235   -0.04440   -0.11855
 22 O    -0.08303   -0.13283   -0.25845
 23 O    -0.02048    0.05146    0.10222
 24 O     0.00033    0.00368    0.87146
 25 Pd    0.00043   -0.02894   -0.14742
 26 Pd    0.00029    0.00056    0.34741
 27 O    -1.45054    0.01365   -0.73232
 28 O     1.45058    0.01375   -0.73104
 29 O    -0.00154    0.00601   -1.18244
 30 O     0.00008   -0.00059    1.13531
 31 Pd    0.00850   -0.03054    0.26652
 32 Pd   -0.00418   -0.02543    0.40504
 33 O    -1.19453   -0.02182    0.06390
 34 O     1.19423   -0.02003    0.05661
 35 O    -0.00510    0.01712   -0.49873
 36 O     0.01876    0.02215    0.23405
 37 Pd    0.02530    0.00630   -0.11145
 38 Pd    0.00491   -0.01011    0.01279
 39 O     0.01596    0.03716    0.02313
 40 O    -0.04590   -0.00624    0.02063
 41 O    -0.00805    0.02587   -0.08761
 42 O    -0.01160   -0.00968    0.00369
 43 Pd    0.10385    0.01355   -0.19818
 44 Pd   -0.09989    0.16435   -0.39211
 45 O    -0.05480    0.14927    0.43079
 46 O    -0.02423    0.15281    0.37700
 47 O     0.01333   -0.14588    0.25121
 48 O    -0.00083    0.01580    0.89111
 49 Pd    0.00059    0.03200   -0.14339
 50 Pd    0.00006   -0.03837    0.34146
 51 O    -1.45281   -0.01360   -0.73145
 52 O     1.45284   -0.01379   -0.73103
 53 O    -0.00067    0.03396   -1.19055
 54 O     0.00057   -0.00165    1.09308
 55 Pd   -0.00137    0.01800    0.25114
 56 Pd   -0.00196   -0.07066    0.45621
 57 O    -1.20190    0.01626    0.06998
 58 O     1.20317    0.01346    0.07088
 59 O    -0.00791   -0.00542   -0.44768
 60 O    -0.00178    0.17180   -0.12307
 61 Pd    0.01729   -0.06077   -0.12305
 62 Pd   -0.01185   -0.01349   -0.00185
 63 O     0.01643   -0.00973    0.00340
 64 O    -0.01348    0.00267    0.00924
 65 O    -0.00019   -0.02014    0.01710
 66 O    -0.00759    0.04134   -0.02333
 67 Pd    0.09163    0.08173   -0.03779
 68 Pd   -0.01988    0.00898    0.04629
 69 O    -0.02339   -0.26716    0.25005
 70 O     0.03724   -0.25654    0.19275
 71 O     0.00411    0.01795    0.02704
 72 N     0.19288   -0.67061    0.47545
 73 N    -0.10170    1.07610   -0.44181
 74 O    -0.18062   -0.25414    0.13432
 75 H     0.10135    0.35141   -0.22313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.114948    1.339134   23.452023    ( 0.0000,  0.0000,  0.0000)
  73 N      3.326292    1.904439   24.416938    ( 0.0000,  0.0000,  0.0000)
  74 O      3.430186    2.817237   25.203181    ( 0.0000,  0.0000,  0.0000)
  75 H      2.412096    4.059261   24.003509    ( 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  12:31:17  -2.54   +inf  -347.847737    3      1      
iter:   2  12:35:07  -2.80  -2.61  -350.967983    3      1      
iter:   3  12:38:45  -3.26  -1.80  -347.805294    4      1      
iter:   4  12:42:31  -3.71  -2.86  -347.789214    3      1      
iter:   5  12:46:28  -4.23  -3.35  -347.785601    3      1      
iter:   6  12:50:18  -4.47  -3.36  -347.783083    3      1      
iter:   7  12:54:03  -4.84  -3.67  -347.782345    2      1      
iter:   8  12:57:51  -5.32  -3.88  -347.782083    2      1      
iter:   9  13:01:44  -5.37  -3.99  -347.781654    3      1      
iter:  10  13:05:32  -5.04  -4.17  -347.781476    2      1      
iter:  11  13:09:07  -5.67  -4.21  -347.781382    2      1      
iter:  12  13:13:04  -6.22  -4.28  -347.781707    2      1      
iter:  13  13:16:54  -6.52  -4.30  -347.781395    2      1      
iter:  14  13:20:45  -6.79  -4.28  -347.781500    2      1      
iter:  15  13:24:13  -6.88  -4.23  -347.781530    2      1      
iter:  16  13:27:38  -6.97  -4.71  -347.781543    2      1      
iter:  17  13:31:02  -7.02  -4.73  -347.781521    2      1      
iter:  18  13:34:50  -7.22  -4.67  -347.781655    2      1      
iter:  19  13:38:37  -7.67  -4.66  -347.781481    2      1      

Converged after 19 iterations.

Dipole moment: (-55.310560, -37.579296, 0.394669) |e|*Ang

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

Kinetic:        +41.952481
Potential:     -248.879942
External:        +0.000000
XC:            -161.703652
Entropy (-ST):   -2.097282
Local:          +21.898273
--------------------------
Free energy:   -348.830122
Extrapolated:  -347.781481

Fermi level: -6.52601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.57707    0.13888
  0   343     -6.57110    0.13574
  0   344     -6.54426    0.12123
  0   345     -6.48461    0.08843

  1   342     -6.53421    0.23133
  1   343     -6.51523    0.21026
  1   344     -6.49622    0.18937
  1   345     -6.49080    0.18350



Forces in eV/Ang:
  0 O    -0.00010   -0.01840    0.89788
  1 Pd    0.00055   -0.00440   -0.14156
  2 Pd    0.00043    0.03858    0.34390
  3 O    -1.44213    0.00014   -0.73209
  4 O     1.44239    0.00016   -0.73199
  5 O    -0.00128   -0.03678   -1.18799
  6 O    -0.00077    0.00119    1.09110
  7 Pd   -0.00010    0.01732    0.27748
  8 Pd   -0.00238    0.08853    0.60662
  9 O    -1.17824    0.00337    0.07330
 10 O     1.17898    0.00401    0.07345
 11 O    -0.01013   -0.02308   -0.46957
 12 O     0.00213   -0.18719   -0.16854
 13 Pd   -0.00610    0.07675   -0.11026
 14 Pd   -0.00754   -0.00766   -0.00254
 15 O    -0.02331    0.02134    0.00689
 16 O     0.02347    0.02662    0.01390
 17 O    -0.00137    0.01869   -0.20625
 18 O    -0.02375    0.00281   -0.02491
 19 Pd    0.03635   -0.09878   -0.02032
 20 Pd   -0.05522   -0.27432    0.06621
 21 O     0.04972   -0.03928   -0.12205
 22 O    -0.07696   -0.12054   -0.25326
 23 O    -0.01764    0.05072    0.09894
 24 O     0.00034    0.00351    0.87218
 25 Pd    0.00038   -0.02843   -0.14620
 26 Pd    0.00029    0.00031    0.34759
 27 O    -1.44993    0.01379   -0.73222
 28 O     1.44995    0.01390   -0.73094
 29 O    -0.00155    0.00576   -1.18342
 30 O     0.00005   -0.00084    1.14103
 31 Pd    0.00858   -0.03036    0.26911
 32 Pd   -0.00404   -0.02475    0.40830
 33 O    -1.19467   -0.02170    0.06419
 34 O     1.19432   -0.01988    0.05691
 35 O    -0.00507    0.01680   -0.49783
 36 O     0.01872    0.02415    0.23295
 37 Pd    0.02502    0.00348   -0.11308
 38 Pd    0.00503   -0.01049    0.01324
 39 O     0.01574    0.03718    0.02267
 40 O    -0.04578   -0.00643    0.02047
 41 O    -0.00720    0.02627   -0.08958
 42 O    -0.01162   -0.00959    0.00183
 43 Pd    0.10433    0.01223   -0.19430
 44 Pd   -0.10818    0.16153   -0.36215
 45 O    -0.05499    0.14432    0.42904
 46 O    -0.02322    0.14620    0.37139
 47 O     0.01959   -0.14575    0.25483
 48 O    -0.00082    0.01580    0.89154
 49 Pd    0.00055    0.03134   -0.14219
 50 Pd    0.00008   -0.03854    0.34144
 51 O    -1.45210   -0.01398   -0.73152
 52 O     1.45213   -0.01419   -0.73110
 53 O    -0.00067    0.03415   -1.19086
 54 O     0.00054   -0.00184    1.09965
 55 Pd   -0.00136    0.01742    0.25375
 56 Pd   -0.00194   -0.07150    0.45847
 57 O    -1.20205    0.01580    0.07007
 58 O     1.20331    0.01302    0.07095
 59 O    -0.00795   -0.00551   -0.44687
 60 O    -0.00174    0.16929   -0.12320
 61 Pd    0.01758   -0.06315   -0.12216
 62 Pd   -0.01174   -0.01407   -0.00159
 63 O     0.01557   -0.01008    0.00331
 64 O    -0.01271    0.00228    0.00899
 65 O    -0.00035   -0.01983    0.01924
 66 O    -0.00752    0.04032   -0.02431
 67 Pd    0.09347    0.08238   -0.03543
 68 Pd   -0.01869    0.00985    0.04864
 69 O    -0.02398   -0.26687    0.24619
 70 O     0.03767   -0.25546    0.18771
 71 O     0.00412    0.01739    0.02565
 72 N     0.18159   -0.97079    0.22082
 73 N    -0.15702    1.48681   -0.22653
 74 O    -0.13454   -0.35058    0.09336
 75 H     0.13756    0.26809   -0.22413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.123886    1.326242   23.465432    ( 0.0000,  0.0000,  0.0000)
  73 N      3.334366    1.897374   24.424742    ( 0.0000,  0.0000,  0.0000)
  74 O      3.420105    2.832132   25.194514    ( 0.0000,  0.0000,  0.0000)
  75 H      2.413400    4.097793   23.992849    ( 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  13:53:00  -2.54   +inf  -347.897590    3      1      
iter:   2  13:56:57  -2.67  -2.51  -352.679578    4      1      
iter:   3  14:00:46  -3.06  -1.74  -347.843608    4      1      
iter:   4  14:04:19  -3.50  -2.68  -347.802515    4      1      
iter:   5  14:08:11  -4.28  -3.17  -347.796208    3      1      
iter:   6  14:12:17  -4.39  -3.27  -347.791131    3      1      
iter:   7  14:16:15  -4.90  -3.73  -347.792123    3      1      
iter:   8  14:20:09  -5.11  -3.67  -347.790943    3      1      
iter:   9  14:23:44  -5.61  -3.93  -347.790895    2      1      
iter:  10  14:27:49  -5.67  -3.72  -347.791135    3      1      
iter:  11  14:31:49  -5.74  -3.65  -347.790327    2      1      
iter:  12  14:35:39  -5.32  -3.78  -347.790831    3      1      
iter:  13  14:39:08  -5.50  -3.98  -347.790133    2      1      
iter:  14  14:43:13  -6.21  -4.14  -347.790221    2      1      
iter:  15  14:47:10  -6.54  -4.35  -347.790257    2      1      
iter:  16  14:51:06  -6.63  -4.56  -347.790274    2      1      
iter:  17  14:54:42  -6.99  -4.63  -347.790295    2      1      
iter:  18  14:58:28  -7.03  -4.10  -347.790290    2      1      
iter:  19  15:02:35  -7.32  -4.79  -347.790190    2      1      
iter:  20  15:06:33  -7.86  -4.90  -347.790265    2      1      

Converged after 20 iterations.

Dipole moment: (-55.311678, -37.582714, 0.382622) |e|*Ang

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

Kinetic:        +41.648657
Potential:     -248.675616
External:        +0.000000
XC:            -161.616222
Entropy (-ST):   -2.096063
Local:          +21.900946
--------------------------
Free energy:   -348.838297
Extrapolated:  -347.790265

Fermi level: -6.53685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.58776    0.13880
  0   343     -6.58108    0.13529
  0   344     -6.55501    0.12117
  0   345     -6.49753    0.08955

  1   342     -6.54539    0.23170
  1   343     -6.52632    0.21053
  1   344     -6.50692    0.18921
  1   345     -6.50140    0.18324



Forces in eV/Ang:
  0 O    -0.00010   -0.01849    0.89764
  1 Pd    0.00053   -0.00453   -0.14250
  2 Pd    0.00043    0.03846    0.34297
  3 O    -1.44272    0.00017   -0.73180
  4 O     1.44300    0.00019   -0.73170
  5 O    -0.00131   -0.03670   -1.18697
  6 O    -0.00077    0.00111    1.08584
  7 Pd   -0.00009    0.01736    0.27582
  8 Pd   -0.00231    0.08797    0.60350
  9 O    -1.17814    0.00339    0.07317
 10 O     1.17887    0.00402    0.07333
 11 O    -0.01011   -0.02319   -0.47005
 12 O     0.00204   -0.18742   -0.16472
 13 Pd   -0.00662    0.08276   -0.11138
 14 Pd   -0.00763   -0.00755   -0.00174
 15 O    -0.02322    0.02133    0.00720
 16 O     0.02341    0.02675    0.01431
 17 O    -0.00205    0.01727   -0.22383
 18 O    -0.02388    0.00298   -0.02428
 19 Pd    0.03498   -0.09797   -0.01650
 20 Pd   -0.05450   -0.27647    0.09457
 21 O     0.04878   -0.03558   -0.12410
 22 O    -0.07311   -0.10877   -0.24640
 23 O    -0.01394    0.04933    0.09676
 24 O     0.00035    0.00344    0.87186
 25 Pd    0.00035   -0.02826   -0.14725
 26 Pd    0.00029    0.00031    0.34659
 27 O    -1.45053    0.01367   -0.73190
 28 O     1.45055    0.01380   -0.73060
 29 O    -0.00153    0.00550   -1.18329
 30 O     0.00006   -0.00089    1.13609
 31 Pd    0.00862   -0.03049    0.26755
 32 Pd   -0.00393   -0.02362    0.40759
 33 O    -1.19436   -0.02176    0.06400
 34 O     1.19401   -0.01992    0.05672
 35 O    -0.00510    0.01678   -0.49800
 36 O     0.01853    0.02698    0.23237
 37 Pd    0.02456   -0.00019   -0.11598
 38 Pd    0.00523   -0.01026    0.01444
 39 O     0.01615    0.03709    0.02285
 40 O    -0.04604   -0.00669    0.02074
 41 O    -0.00725    0.02695   -0.09493
 42 O    -0.01136   -0.00936    0.00163
 43 Pd    0.10511    0.01101   -0.18942
 44 Pd   -0.11635    0.15942   -0.33083
 45 O    -0.05510    0.13967    0.42818
 46 O    -0.02162    0.13891    0.36978
 47 O     0.02323   -0.14479    0.25798
 48 O    -0.00081    0.01594    0.89124
 49 Pd    0.00052    0.03134   -0.14322
 50 Pd    0.00009   -0.03841    0.34050
 51 O    -1.45268   -0.01391   -0.73124
 52 O     1.45271   -0.01412   -0.73081
 53 O    -0.00070    0.03428   -1.19023
 54 O     0.00052   -0.00170    1.09452
 55 Pd   -0.00135    0.01746    0.25225
 56 Pd   -0.00191   -0.07195    0.45662
 57 O    -1.20188    0.01584    0.06973
 58 O     1.20313    0.01307    0.07062
 59 O    -0.00793   -0.00535   -0.44723
 60 O    -0.00158    0.16687   -0.12239
 61 Pd    0.01780   -0.06522   -0.12269
 62 Pd   -0.01170   -0.01441   -0.00117
 63 O     0.01504   -0.01001    0.00345
 64 O    -0.01223    0.00230    0.00932
 65 O    -0.00033   -0.01948    0.01996
 66 O    -0.00800    0.03971   -0.02383
 67 Pd    0.09509    0.08317   -0.03223
 68 Pd   -0.01750    0.01070    0.05136
 69 O    -0.02284   -0.26550    0.24360
 70 O     0.03600   -0.25327    0.18374
 71 O     0.00435    0.01705    0.02453
 72 N     0.13904   -1.07574   -0.04621
 73 N    -0.20145    1.94697    0.08652
 74 O    -0.12315   -0.51524   -0.00619
 75 H     0.16573    0.19118   -0.23173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.132922    1.312944   23.479301    ( 0.0000,  0.0000,  0.0000)
  73 N      3.341543    1.893468   24.431178    ( 0.0000,  0.0000,  0.0000)
  74 O      3.409065    2.846950   25.184913    ( 0.0000,  0.0000,  0.0000)
  75 H      2.416150    4.136448   23.982938    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:14:42  -2.57   +inf  -347.802867    3      1      
iter:   2  15:18:47  -3.34  -3.42  -347.810984    3      1      
iter:   3  15:22:49  -3.82  -3.14  -347.802933    3      1      
iter:   4  15:26:45  -4.09  -3.61  -347.819750    3      1      
iter:   5  15:30:34  -4.33  -2.89  -347.802426    3      1      
iter:   6  15:34:12  -4.73  -3.68  -347.801570    2      1      
iter:   7  15:38:18  -5.28  -3.83  -347.801307    2      1      
iter:   8  15:42:15  -5.68  -4.02  -347.801837    3      1      
iter:   9  15:46:10  -5.59  -3.82  -347.800569    3      1      
iter:  10  15:49:40  -5.66  -3.74  -347.802431    3      1      
iter:  11  15:53:35  -5.57  -3.42  -347.800914    3      1      
iter:  12  15:57:42  -5.68  -3.99  -347.800814    2      1      
iter:  13  16:01:36  -5.89  -4.21  -347.800880    2      1      
iter:  14  16:05:22  -6.21  -4.24  -347.801183    2      1      
iter:  15  16:08:51  -6.93  -4.19  -347.800882    2      1      
iter:  16  16:12:34  -6.72  -4.37  -347.801380    2      1      
iter:  17  16:16:39  -6.88  -3.86  -347.800988    2      1      
iter:  18  16:20:43  -7.34  -4.41  -347.800973    2      1      
iter:  19  16:24:34  -7.05  -4.89  -347.801004    2      1      
iter:  20  16:27:59  -7.03  -5.01  -347.801047    2      1      
iter:  21  16:31:47  -7.70  -4.84  -347.800903    2      1      

Converged after 21 iterations.

Dipole moment: (-55.312101, -37.587942, 0.373696) |e|*Ang

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

Kinetic:        +41.509065
Potential:     -248.606336
External:        +0.000000
XC:            -161.558572
Entropy (-ST):   -2.095231
Local:          +21.902555
--------------------------
Free energy:   -348.848518
Extrapolated:  -347.800903

Fermi level: -6.54358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.59446    0.13878
  0   343     -6.58669    0.13470
  0   344     -6.56139    0.12098
  0   345     -6.50579    0.09037

  1   342     -6.55202    0.23160
  1   343     -6.53272    0.21017
  1   344     -6.51385    0.18944
  1   345     -6.50835    0.18348



Forces in eV/Ang:
  0 O    -0.00011   -0.01872    0.89746
  1 Pd    0.00053   -0.00516   -0.14111
  2 Pd    0.00044    0.03811    0.34361
  3 O    -1.44206   -0.00015   -0.73174
  4 O     1.44235   -0.00012   -0.73164
  5 O    -0.00133   -0.03667   -1.18637
  6 O    -0.00077    0.00076    1.09084
  7 Pd   -0.00009    0.01703    0.27732
  8 Pd   -0.00224    0.08710    0.60381
  9 O    -1.17831    0.00302    0.07332
 10 O     1.17905    0.00363    0.07347
 11 O    -0.01009   -0.02364   -0.47015
 12 O     0.00198   -0.18743   -0.16157
 13 Pd   -0.00709    0.08777   -0.11256
 14 Pd   -0.00776   -0.00752   -0.00222
 15 O    -0.02335    0.02116    0.00713
 16 O     0.02360    0.02670    0.01406
 17 O    -0.00278    0.01631   -0.24165
 18 O    -0.02404    0.00338   -0.02503
 19 Pd    0.03300   -0.09737   -0.01393
 20 Pd   -0.05212   -0.28063    0.11375
 21 O     0.04715   -0.03130   -0.12599
 22 O    -0.06825   -0.09719   -0.23946
 23 O    -0.01122    0.04801    0.09496
 24 O     0.00036    0.00357    0.87168
 25 Pd    0.00032   -0.02787   -0.14610
 26 Pd    0.00029    0.00069    0.34717
 27 O    -1.44974    0.01368   -0.73202
 28 O     1.44975    0.01381   -0.73072
 29 O    -0.00154    0.00526   -1.18379
 30 O     0.00005   -0.00049    1.14112
 31 Pd    0.00867   -0.03052    0.26915
 32 Pd   -0.00384   -0.02194    0.41036
 33 O    -1.19432   -0.02177    0.06415
 34 O     1.19393   -0.01990    0.05688
 35 O    -0.00512    0.01717   -0.49790
 36 O     0.01850    0.02979    0.23078
 37 Pd    0.02431   -0.00349   -0.11888
 38 Pd    0.00537   -0.00983    0.01430
 39 O     0.01631    0.03693    0.02217
 40 O    -0.04618   -0.00700    0.02028
 41 O    -0.00681    0.02753   -0.10076
 42 O    -0.01108   -0.00920   -0.00005
 43 Pd    0.10543    0.01011   -0.18651
 44 Pd   -0.12514    0.15812   -0.29895
 45 O    -0.05487    0.13492    0.42724
 46 O    -0.01999    0.13194    0.36655
 47 O     0.02694   -0.14347    0.26082
 48 O    -0.00081    0.01601    0.89125
 49 Pd    0.00050    0.03162   -0.14183
 50 Pd    0.00011   -0.03844    0.34133
 51 O    -1.45200   -0.01359   -0.73115
 52 O     1.45203   -0.01381   -0.73072
 53 O    -0.00071    0.03442   -1.19014
 54 O     0.00049   -0.00173    1.09860
 55 Pd   -0.00134    0.01777    0.25381
 56 Pd   -0.00190   -0.07253    0.45788
 57 O    -1.20201    0.01623    0.06966
 58 O     1.20324    0.01346    0.07056
 59 O    -0.00793   -0.00528   -0.44721
 60 O    -0.00154    0.16443   -0.12232
 61 Pd    0.01803   -0.06699   -0.12325
 62 Pd   -0.01159   -0.01483   -0.00204
 63 O     0.01435   -0.00972    0.00312
 64 O    -0.01160    0.00253    0.00887
 65 O    -0.00054   -0.01902    0.01963
 66 O    -0.00811    0.03898   -0.02473
 67 Pd    0.09650    0.08389   -0.03043
 68 Pd   -0.01599    0.01121    0.05353
 69 O    -0.02238   -0.26421    0.24059
 70 O     0.03505   -0.25104    0.17953
 71 O     0.00447    0.01682    0.02365
 72 N     0.14417   -1.27656   -0.21782
 73 N    -0.24023    2.24240    0.39432
 74 O    -0.03207   -0.63283   -0.01287
 75 H     0.18557    0.13190   -0.24450

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.142273    1.299135   23.493555    ( 0.0000,  0.0000,  0.0000)
  73 N      3.348245    1.890072   24.437783    ( 0.0000,  0.0000,  0.0000)
  74 O      3.398246    2.861750   25.175303    ( 0.0000,  0.0000,  0.0000)
  75 H      2.419471    4.175142   23.973361    ( 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  16:40:26  -2.56   +inf  -347.906996    2      1      
iter:   2  16:44:16  -2.71  -2.54  -352.175568    4      1      
iter:   3  16:47:45  -3.10  -1.76  -347.861528    4      1      
iter:   4  16:51:48  -3.53  -2.66  -347.818113    4      1      
iter:   5  16:55:54  -4.29  -3.23  -347.812880    3      1      
iter:   6  16:59:49  -4.44  -3.32  -347.808970    3      1      
iter:   7  17:03:44  -4.96  -3.77  -347.809531    3      1      
iter:   8  17:07:31  -5.15  -3.70  -347.808470    3      1      
iter:   9  17:11:00  -5.63  -4.01  -347.808484    2      1      
iter:  10  17:14:29  -5.71  -3.76  -347.808823    3      1      
iter:  11  17:17:58  -5.76  -3.70  -347.807939    2      1      
iter:  12  17:21:55  -5.46  -3.76  -347.808314    3      1      
iter:  13  17:26:01  -5.66  -3.98  -347.807932    2      1      
iter:  14  17:29:59  -6.41  -4.36  -347.807943    2      1      
iter:  15  17:33:55  -6.67  -4.34  -347.807968    2      1      
iter:  16  17:37:40  -6.77  -4.63  -347.807970    2      1      
iter:  17  17:41:13  -7.09  -4.78  -347.807971    2      1      
iter:  18  17:45:19  -7.24  -4.48  -347.807980    2      1      
iter:  19  17:49:21  -7.90  -4.87  -347.807996    2      1      

Converged after 19 iterations.

Dipole moment: (-55.312369, -37.594046, 0.365301) |e|*Ang

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

Kinetic:        +41.318367
Potential:     -248.493763
External:        +0.000000
XC:            -161.489499
Entropy (-ST):   -2.094163
Local:          +21.903981
--------------------------
Free energy:   -348.855078
Extrapolated:  -347.807996

Fermi level: -6.55134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.60213    0.13874
  0   343     -6.59355    0.13422
  0   344     -6.56904    0.12092
  0   345     -6.51550    0.09141

  1   342     -6.56012    0.23198
  1   343     -6.54075    0.21047
  1   344     -6.52146    0.18927
  1   345     -6.51584    0.18319



Forces in eV/Ang:
  0 O    -0.00011   -0.01869    0.89760
  1 Pd    0.00052   -0.00500   -0.14233
  2 Pd    0.00044    0.03833    0.34249
  3 O    -1.44277    0.00007   -0.73167
  4 O     1.44308    0.00011   -0.73158
  5 O    -0.00136   -0.03661   -1.18558
  6 O    -0.00077    0.00100    1.08569
  7 Pd   -0.00009    0.01728    0.27584
  8 Pd   -0.00218    0.08703    0.60103
  9 O    -1.17832    0.00322    0.07323
 10 O     1.17906    0.00382    0.07338
 11 O    -0.01008   -0.02339   -0.47006
 12 O     0.00190   -0.18722   -0.15796
 13 Pd   -0.00750    0.09314   -0.11327
 14 Pd   -0.00786   -0.00703   -0.00124
 15 O    -0.02349    0.02125    0.00741
 16 O     0.02379    0.02693    0.01442
 17 O    -0.00349    0.01554   -0.25842
 18 O    -0.02419    0.00376   -0.02435
 19 Pd    0.03115   -0.09625   -0.01042
 20 Pd   -0.05014   -0.28433    0.13200
 21 O     0.04540   -0.02697   -0.12833
 22 O    -0.06324   -0.08518   -0.23237
 23 O    -0.00838    0.04685    0.09241
 24 O     0.00037    0.00342    0.87181
 25 Pd    0.00030   -0.02755   -0.14733
 26 Pd    0.00028    0.00044    0.34602
 27 O    -1.45055    0.01364   -0.73178
 28 O     1.45055    0.01378   -0.73047
 29 O    -0.00153    0.00498   -1.18406
 30 O     0.00007   -0.00075    1.13604
 31 Pd    0.00870   -0.03055    0.26768
 32 Pd   -0.00377   -0.02112    0.41002
 33 O    -1.19420   -0.02173    0.06400
 34 O     1.19381   -0.01984    0.05672
 35 O    -0.00513    0.01691   -0.49753
 36 O     0.01840    0.03240    0.22960
 37 Pd    0.02400   -0.00665   -0.12106
 38 Pd    0.00555   -0.00990    0.01564
 39 O     0.01633    0.03694    0.02215
 40 O    -0.04611   -0.00713    0.02042
 41 O    -0.00669    0.02781   -0.10629
 42 O    -0.01080   -0.00910   -0.00024
 43 Pd    0.10603    0.00924   -0.18239
 44 Pd   -0.13436    0.15687   -0.26541
 45 O    -0.05520    0.13027    0.42676
 46 O    -0.01756    0.12514    0.36424
 47 O     0.03109   -0.14161    0.26334
 48 O    -0.00081    0.01611    0.89131
 49 Pd    0.00048    0.03118   -0.14310
 50 Pd    0.00012   -0.03841    0.34015
 51 O    -1.45272   -0.01378   -0.73105
 52 O     1.45274   -0.01401   -0.73062
 53 O    -0.00075    0.03457   -1.18972
 54 O     0.00047   -0.00171    1.09411
 55 Pd   -0.00134    0.01749    0.25248
 56 Pd   -0.00189   -0.07307    0.45622
 57 O    -1.20194    0.01597    0.06935
 58 O     1.20317    0.01321    0.07024
 59 O    -0.00794   -0.00523   -0.44698
 60 O    -0.00139    0.16201   -0.12155
 61 Pd    0.01824   -0.06940   -0.12319
 62 Pd   -0.01153   -0.01522   -0.00142
 63 O     0.01357   -0.00990    0.00311
 64 O    -0.01087    0.00228    0.00904
 65 O    -0.00046   -0.01858    0.02027
 66 O    -0.00833    0.03835   -0.02434
 67 Pd    0.09786    0.08390   -0.02695
 68 Pd   -0.01455    0.01152    0.05673
 69 O    -0.02205   -0.26304    0.23774
 70 O     0.03399   -0.24909    0.17551
 71 O     0.00470    0.01626    0.02267
 72 N     0.16217   -1.42803   -0.45564
 73 N    -0.32220    2.54175    0.62024
 74 O     0.01009   -0.74276   -0.06532
 75 H     0.19959    0.07442   -0.25853

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.152094    1.284573   23.507605    ( 0.0000,  0.0000,  0.0000)
  73 N      3.354136    1.887459   24.444222    ( 0.0000,  0.0000,  0.0000)
  74 O      3.387438    2.876526   25.165498    ( 0.0000,  0.0000,  0.0000)
  75 H      2.423344    4.213869   23.964128    ( 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  18:03:51  -2.56   +inf  -347.833947    3      1      
iter:   2  18:07:52  -3.14  -2.88  -348.709102    4      1      
iter:   3  18:11:48  -3.53  -2.07  -347.830372    3      1      
iter:   4  18:15:34  -4.05  -3.04  -347.819088    3      1      
iter:   5  18:19:04  -4.46  -3.29  -347.817707    3      1      
iter:   6  18:22:54  -4.58  -3.59  -347.815950    3      1      
iter:   7  18:27:00  -4.90  -3.59  -347.815444    3      1      
iter:   8  18:31:05  -5.33  -3.87  -347.815635    2      1      
iter:   9  18:34:58  -5.60  -3.78  -347.814964    2      1      
iter:  10  18:38:51  -5.94  -4.04  -347.815939    3      1      
iter:  11  18:42:21  -5.63  -3.81  -347.814901    2      1      
iter:  12  18:46:11  -5.55  -4.16  -347.815021    3      1      
iter:  13  18:50:17  -6.03  -4.24  -347.815025    2      1      
iter:  14  18:54:20  -6.58  -4.19  -347.815439    2      1      
iter:  15  18:58:14  -6.49  -3.74  -347.814990    2      1      
iter:  16  19:02:02  -6.53  -4.38  -347.815221    2      1      
iter:  17  19:05:29  -7.13  -4.43  -347.814965    2      1      
iter:  18  19:08:51  -7.07  -4.60  -347.815081    2      1      
iter:  19  19:12:14  -7.09  -4.88  -347.815087    2      1      
iter:  20  19:15:37  -7.33  -4.98  -347.815106    2      1      
iter:  21  19:19:30  -7.79  -4.49  -347.815081    2      1      

Converged after 21 iterations.

Dipole moment: (-55.312485, -37.601239, 0.357436) |e|*Ang

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

Kinetic:        +41.007103
Potential:     -248.283708
External:        +0.000000
XC:            -161.395767
Entropy (-ST):   -2.093420
Local:          +21.904001
--------------------------
Free energy:   -348.861791
Extrapolated:  -347.815081

Fermi level: -6.55828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.60902    0.13871
  0   343     -6.59978    0.13384
  0   344     -6.57580    0.12082
  0   345     -6.52446    0.09250

  1   342     -6.56717    0.23210
  1   343     -6.54769    0.21047
  1   344     -6.52827    0.18913
  1   345     -6.52266    0.18306



Forces in eV/Ang:
  0 O    -0.00011   -0.01868    0.89785
  1 Pd    0.00051   -0.00494   -0.14204
  2 Pd    0.00045    0.03847    0.34317
  3 O    -1.44291    0.00022   -0.73147
  4 O     1.44323    0.00025   -0.73138
  5 O    -0.00140   -0.03652   -1.18440
  6 O    -0.00076    0.00117    1.08266
  7 Pd   -0.00009    0.01752    0.27408
  8 Pd   -0.00212    0.08679    0.59828
  9 O    -1.17836    0.00345    0.07255
 10 O     1.17910    0.00404    0.07270
 11 O    -0.01007   -0.02326   -0.47097
 12 O     0.00183   -0.18706   -0.15518
 13 Pd   -0.00787    0.09831   -0.11572
 14 Pd   -0.00795   -0.00666   -0.00246
 15 O    -0.02355    0.02139    0.00683
 16 O     0.02388    0.02717    0.01390
 17 O    -0.00395    0.01491   -0.27902
 18 O    -0.02420    0.00416   -0.02421
 19 Pd    0.02924   -0.09514   -0.00815
 20 Pd   -0.04797   -0.28840    0.14963
 21 O     0.04457   -0.02317   -0.13026
 22 O    -0.05908   -0.07353   -0.22415
 23 O    -0.00551    0.04574    0.08976
 24 O     0.00038    0.00329    0.87202
 25 Pd    0.00028   -0.02721   -0.14700
 26 Pd    0.00027    0.00026    0.34668
 27 O    -1.45073    0.01360   -0.73146
 28 O     1.45073    0.01375   -0.73014
 29 O    -0.00154    0.00469   -1.18403
 30 O     0.00009   -0.00091    1.13312
 31 Pd    0.00874   -0.03063    0.26587
 32 Pd   -0.00372   -0.02018    0.40978
 33 O    -1.19405   -0.02180    0.06323
 34 O     1.19365   -0.01987    0.05596
 35 O    -0.00516    0.01672   -0.49815
 36 O     0.01834    0.03513    0.22734
 37 Pd    0.02375   -0.00991   -0.12508
 38 Pd    0.00575   -0.00986    0.01477
 39 O     0.01652    0.03678    0.02083
 40 O    -0.04619   -0.00741    0.01938
 41 O    -0.00663    0.02801   -0.11572
 42 O    -0.01036   -0.00895   -0.00090
 43 Pd    0.10624    0.00843   -0.17910
 44 Pd   -0.14345    0.15661   -0.23217
 45 O    -0.05491    0.12547    0.42497
 46 O    -0.01528    0.11809    0.36129
 47 O     0.03398   -0.13900    0.26513
 48 O    -0.00081    0.01621    0.89145
 49 Pd    0.00047    0.03083   -0.14283
 50 Pd    0.00014   -0.03837    0.34074
 51 O    -1.45284   -0.01388   -0.73082
 52 O     1.45286   -0.01412   -0.73039
 53 O    -0.00079    0.03470   -1.18896
 54 O     0.00046   -0.00169    1.09143
 55 Pd   -0.00133    0.01725    0.25076
 56 Pd   -0.00188   -0.07355    0.45467
 57 O    -1.20188    0.01581    0.06843
 58 O     1.20310    0.01305    0.06933
 59 O    -0.00793   -0.00512   -0.44790
 60 O    -0.00126    0.15955   -0.12152
 61 Pd    0.01843   -0.07157   -0.12488
 62 Pd   -0.01149   -0.01557   -0.00274
 63 O     0.01298   -0.00996    0.00220
 64 O    -0.01035    0.00215    0.00832
 65 O    -0.00038   -0.01813    0.01739
 66 O    -0.00871    0.03766   -0.02440
 67 Pd    0.09887    0.08387   -0.02467
 68 Pd   -0.01287    0.01148    0.05858
 69 O    -0.02083   -0.26129    0.23492
 70 O     0.03201   -0.24642    0.17182
 71 O     0.00495    0.01535    0.02133
 72 N     0.18568   -1.54829   -0.50897
 73 N    -0.39560    2.84796    0.69753
 74 O     0.04095   -0.85599   -0.11895
 75 H     0.21058    0.02600   -0.27772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.162173    1.269282   23.522393    ( 0.0000,  0.0000,  0.0000)
  73 N      3.359493    1.886345   24.449385    ( 0.0000,  0.0000,  0.0000)
  74 O      3.376171    2.891261   25.155218    ( 0.0000,  0.0000,  0.0000)
  75 H      2.427783    4.252626   23.955288    ( 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  19:28:19  -2.57   +inf  -347.890448    3      1      
iter:   2  19:32:15  -2.80  -2.60  -351.137341    3      1      
iter:   3  19:36:06  -3.24  -1.80  -347.848048    4      1      
iter:   4  19:39:36  -3.65  -2.85  -347.831098    3      1      
iter:   5  19:43:22  -4.22  -3.26  -347.825431    3      1      
iter:   6  19:47:27  -4.53  -3.45  -347.824215    3      1      
iter:   7  19:51:33  -4.81  -3.74  -347.823462    2      1      
iter:   8  19:55:39  -5.33  -3.93  -347.823063    2      1      
iter:   9  19:59:30  -5.58  -4.06  -347.823255    3      1      
iter:  10  20:03:27  -5.87  -3.66  -347.824187    2      1      
iter:  11  20:07:02  -5.59  -3.56  -347.822337    3      1      
iter:  12  20:10:31  -5.67  -3.75  -347.822811    3      1      
iter:  13  20:14:22  -5.78  -3.90  -347.822558    2      1      
iter:  14  20:18:28  -6.08  -4.26  -347.822542    2      1      
iter:  15  20:22:33  -6.50  -4.23  -347.822619    2      1      
iter:  16  20:26:40  -6.42  -4.24  -347.823269    2      1      
iter:  17  20:30:36  -6.67  -3.86  -347.822571    3      1      
iter:  18  20:34:34  -7.27  -4.51  -347.822725    2      1      
iter:  19  20:38:09  -7.30  -4.33  -347.822673    2      1      
iter:  20  20:41:36  -7.15  -4.87  -347.822674    2      1      
iter:  21  20:44:59  -7.29  -5.05  -347.822694    2      1      
iter:  22  20:48:22  -7.65  -5.02  -347.822670    2      1      

Converged after 22 iterations.

Dipole moment: (-55.312505, -37.611033, 0.349890) |e|*Ang

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

Kinetic:        +40.759319
Potential:     -248.121163
External:        +0.000000
XC:            -161.318794
Entropy (-ST):   -2.092721
Local:          +21.904329
--------------------------
Free energy:   -348.869031
Extrapolated:  -347.822670

Fermi level: -6.56415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.61488    0.13870
  0   343     -6.60434    0.13314
  0   344     -6.58136    0.12065
  0   345     -6.53176    0.09327

  1   342     -6.57310    0.23216
  1   343     -6.55352    0.21042
  1   344     -6.53430    0.18930
  1   345     -6.52858    0.18312



Forces in eV/Ang:
  0 O    -0.00012   -0.01879    0.89746
  1 Pd    0.00051   -0.00524   -0.14196
  2 Pd    0.00045    0.03831    0.34245
  3 O    -1.44250    0.00014   -0.73193
  4 O     1.44284    0.00018   -0.73185
  5 O    -0.00142   -0.03648   -1.18419
  6 O    -0.00077    0.00104    1.08685
  7 Pd   -0.00011    0.01744    0.27552
  8 Pd   -0.00206    0.08629    0.59800
  9 O    -1.17837    0.00332    0.07289
 10 O     1.17911    0.00390    0.07302
 11 O    -0.01005   -0.02340   -0.47057
 12 O     0.00179   -0.18670   -0.15147
 13 Pd   -0.00822    0.10271   -0.11540
 14 Pd   -0.00803   -0.00648   -0.00124
 15 O    -0.02363    0.02134    0.00726
 16 O     0.02402    0.02719    0.01416
 17 O    -0.00478    0.01496   -0.29308
 18 O    -0.02421    0.00448   -0.02427
 19 Pd    0.02689   -0.09372   -0.00317
 20 Pd   -0.04441   -0.29351    0.15853
 21 O     0.04183   -0.01822   -0.13166
 22 O    -0.05292   -0.06147   -0.21570
 23 O    -0.00348    0.04440    0.08845
 24 O     0.00039    0.00327    0.87162
 25 Pd    0.00027   -0.02689   -0.14708
 26 Pd    0.00026    0.00040    0.34592
 27 O    -1.45028    0.01357   -0.73195
 28 O     1.45028    0.01372   -0.73064
 29 O    -0.00155    0.00445   -1.18497
 30 O     0.00008   -0.00078    1.13735
 31 Pd    0.00876   -0.03074    0.26751
 32 Pd   -0.00367   -0.01895    0.41208
 33 O    -1.19390   -0.02184    0.06353
 34 O     1.19348   -0.01987    0.05626
 35 O    -0.00516    0.01679   -0.49759
 36 O     0.01837    0.03764    0.22623
 37 Pd    0.02363   -0.01293   -0.12572
 38 Pd    0.00583   -0.00957    0.01660
 39 O     0.01656    0.03660    0.02087
 40 O    -0.04624   -0.00768    0.01968
 41 O    -0.00613    0.02788   -0.11943
 42 O    -0.01021   -0.00860   -0.00212
 43 Pd    0.10648    0.00742   -0.17453
 44 Pd   -0.15293    0.15609   -0.19658
 45 O    -0.05576    0.12084    0.42697
 46 O    -0.01219    0.11145    0.36046
 47 O     0.03865   -0.13677    0.26787
 48 O    -0.00081    0.01631    0.89109
 49 Pd    0.00047    0.03085   -0.14280
 50 Pd    0.00015   -0.03835    0.34011
 51 O    -1.45243   -0.01377   -0.73126
 52 O     1.45245   -0.01401   -0.73082
 53 O    -0.00081    0.03482   -1.18913
 54 O     0.00044   -0.00166    1.09532
 55 Pd   -0.00134    0.01737    0.25229
 56 Pd   -0.00187   -0.07402    0.45535
 57 O    -1.20183    0.01596    0.06857
 58 O     1.20303    0.01321    0.06947
 59 O    -0.00799   -0.00503   -0.44728
 60 O    -0.00119    0.15727   -0.12064
 61 Pd    0.01865   -0.07351   -0.12358
 62 Pd   -0.01133   -0.01600   -0.00170
 63 O     0.01222   -0.00981    0.00238
 64 O    -0.00964    0.00224    0.00846
 65 O    -0.00053   -0.01767    0.01900
 66 O    -0.00848    0.03690   -0.02515
 67 Pd    0.09994    0.08359   -0.02099
 68 Pd   -0.01106    0.01169    0.06341
 69 O    -0.02125   -0.26044    0.23235
 70 O     0.03171   -0.24441    0.16789
 71 O     0.00512    0.01548    0.02147
 72 N     0.21260   -1.63611   -0.67436
 73 N    -0.43821    3.11983    0.83565
 74 O     0.14215   -1.01324   -0.15035
 75 H     0.21957   -0.01589   -0.30265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.172491    1.254010   23.537014    ( 0.0000,  0.0000,  0.0000)
  73 N      3.364656    1.885654   24.454253    ( 0.0000,  0.0000,  0.0000)
  74 O      3.365190    2.905616   25.144646    ( 0.0000,  0.0000,  0.0000)
  75 H      2.432560    4.291410   23.946742    ( 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  20:56:53  -2.58   +inf  -347.874109    3      1      
iter:   2  21:00:59  -2.94  -2.69  -350.129092    3      1      
iter:   3  21:05:04  -3.33  -1.88  -347.837437    3      1      
iter:   4  21:09:09  -3.98  -3.23  -347.832886    3      1      
iter:   5  21:13:00  -4.40  -3.20  -347.830866    3      1      
iter:   6  21:16:54  -4.60  -3.66  -347.829116    3      1      
iter:   7  21:20:25  -4.79  -3.62  -347.828105    3      1      
iter:   8  21:24:02  -5.31  -3.87  -347.828170    2      1      
iter:   9  21:28:07  -5.71  -3.94  -347.828068    2      1      
iter:  10  21:32:13  -5.78  -3.93  -347.828770    3      1      
iter:  11  21:36:18  -5.61  -3.67  -347.827707    2      1      
iter:  12  21:40:23  -6.18  -4.06  -347.828518    3      1      
iter:  13  21:44:15  -5.94  -3.91  -347.827907    2      1      
iter:  14  21:48:12  -6.50  -4.08  -347.827857    2      1      
iter:  15  21:51:42  -6.62  -4.27  -347.827838    2      1      
iter:  16  21:55:25  -6.84  -4.36  -347.827977    2      1      
iter:  17  21:59:32  -6.99  -4.16  -347.827808    2      1      
iter:  18  22:03:37  -6.85  -4.56  -347.828093    2      1      
iter:  19  22:07:36  -7.02  -4.34  -347.827874    2      1      
iter:  20  22:11:29  -7.49  -4.54  -347.827917    2      1      

Converged after 20 iterations.

Dipole moment: (-55.312182, -37.621332, 0.342606) |e|*Ang

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

Kinetic:        +40.452103
Potential:     -247.905047
External:        +0.000000
XC:            -161.233588
Entropy (-ST):   -2.092192
Local:          +21.904711
--------------------------
Free energy:   -348.874013
Extrapolated:  -347.827917

Fermi level: -6.57017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.62092    0.13871
  0   343     -6.60946    0.13266
  0   344     -6.58712    0.12050
  0   345     -6.53938    0.09414

  1   342     -6.57916    0.23220
  1   343     -6.55948    0.21035
  1   344     -6.54031    0.18929
  1   345     -6.53459    0.18310



Forces in eV/Ang:
  0 O    -0.00012   -0.01870    0.89729
  1 Pd    0.00052   -0.00506   -0.14172
  2 Pd    0.00046    0.03865    0.34319
  3 O    -1.44235    0.00036   -0.73188
  4 O     1.44270    0.00040   -0.73181
  5 O    -0.00146   -0.03642   -1.18348
  6 O    -0.00077    0.00138    1.08784
  7 Pd   -0.00012    0.01778    0.27589
  8 Pd   -0.00202    0.08644    0.59677
  9 O    -1.17828    0.00360    0.07330
 10 O     1.17903    0.00417    0.07343
 11 O    -0.01005   -0.02299   -0.47054
 12 O     0.00175   -0.18606   -0.14814
 13 Pd   -0.00847    0.10715   -0.11613
 14 Pd   -0.00813   -0.00575   -0.00100
 15 O    -0.02376    0.02159    0.00772
 16 O     0.02414    0.02754    0.01456
 17 O    -0.00467    0.01513   -0.30811
 18 O    -0.02417    0.00486   -0.02464
 19 Pd    0.02507   -0.09228   -0.00159
 20 Pd   -0.04342   -0.29791    0.17604
 21 O     0.04023   -0.01442   -0.13414
 22 O    -0.04800   -0.05019   -0.20762
 23 O    -0.00051    0.04358    0.08563
 24 O     0.00040    0.00313    0.87147
 25 Pd    0.00027   -0.02634   -0.14669
 26 Pd    0.00025    0.00012    0.34673
 27 O    -1.45026    0.01365   -0.73163
 28 O     1.45026    0.01381   -0.73031
 29 O    -0.00155    0.00423   -1.18527
 30 O     0.00010   -0.00100    1.13819
 31 Pd    0.00880   -0.03068    0.26785
 32 Pd   -0.00366   -0.01829    0.41346
 33 O    -1.19374   -0.02172    0.06383
 34 O     1.19330   -0.01972    0.05657
 35 O    -0.00519    0.01650   -0.49731
 36 O     0.01836    0.03947    0.22482
 37 Pd    0.02346   -0.01548   -0.12764
 38 Pd    0.00602   -0.00984    0.01720
 39 O     0.01646    0.03661    0.02073
 40 O    -0.04601   -0.00777    0.01968
 41 O    -0.00637    0.02746   -0.12530
 42 O    -0.00975   -0.00877   -0.00277
 43 Pd    0.10688    0.00661   -0.17196
 44 Pd   -0.16226    0.15607   -0.16320
 45 O    -0.05592    0.11627    0.42512
 46 O    -0.00874    0.10482    0.35855
 47 O     0.04014   -0.13339    0.26802
 48 O    -0.00081    0.01634    0.89077
 49 Pd    0.00047    0.03018   -0.14250
 50 Pd    0.00016   -0.03844    0.34073
 51 O    -1.45231   -0.01408   -0.73110
 52 O     1.45232   -0.01432   -0.73065
 53 O    -0.00086    0.03492   -1.18873
 54 O     0.00042   -0.00176    1.09693
 55 Pd   -0.00133    0.01690    0.25272
 56 Pd   -0.00187   -0.07465    0.45529
 57 O    -1.20165    0.01556    0.06873
 58 O     1.20284    0.01280    0.06962
 59 O    -0.00798   -0.00511   -0.44717
 60 O    -0.00108    0.15525   -0.11969
 61 Pd    0.01881   -0.07596   -0.12350
 62 Pd   -0.01124   -0.01641   -0.00152
 63 O     0.01158   -0.01018    0.00247
 64 O    -0.00903    0.00180    0.00861
 65 O    -0.00059   -0.01710    0.01817
 66 O    -0.00869    0.03668   -0.02564
 67 Pd    0.10082    0.08294   -0.01898
 68 Pd   -0.00927    0.01070    0.06365
 69 O    -0.02076   -0.25843    0.22881
 70 O     0.02994   -0.24098    0.16355
 71 O     0.00546    0.01430    0.01951
 72 N     0.22451   -1.71526   -0.74643
 73 N    -0.52360    3.41515    0.98591
 74 O     0.16530   -1.18125   -0.21955
 75 H     0.22325   -0.05444   -0.33034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.253760    1.651966   16.583430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.251370   -0.002803   17.804720    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.000071    1.631500   17.846941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.243374   -0.005149   17.879679    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260328   -0.003500   17.887101    ( 0.0000,  0.0000,  0.0000)
  17 O      3.236677    1.620435   19.086015    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000812    1.622686   19.869108    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.002777   -0.003835   21.110226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248992    1.616045   21.058444    ( 0.0000,  0.0000,  0.0000)
  21 O      4.471646   -0.018910   21.327158    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026060   -0.019259   21.328754    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.002005    1.647980   22.322892    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.255803    4.903018   16.556634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.250992    3.281761   17.828674    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.000378    4.908827   17.847694    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237575    3.270241   17.831011    ( 0.0000,  0.0000,  0.0000)
  40 O      5.264235    3.273514   17.867303    ( 0.0000,  0.0000,  0.0000)
  41 O      3.223773    4.929973   19.075373    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.009674    4.916428   19.867138    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.003187    3.268752   21.095938    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249596    4.913135   21.111239    ( 0.0000,  0.0000,  0.0000)
  45 O      4.482907    3.260942   21.090027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.013726    3.260192   21.095453    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.002426    4.899147   22.316534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252214    8.164873   16.567048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.249926    6.536228   17.801521    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.001495    8.180069   17.845082    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238033    6.545025   17.869481    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262907    6.543018   17.876423    ( 0.0000,  0.0000,  0.0000)
  65 O      3.280530    8.177683   19.042889    ( 0.0000,  0.0000,  0.0000)
  66 O      0.027020    8.177045   19.880267    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.002093    6.547596   21.113979    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.248297    8.183042   21.020746    ( 0.0000,  0.0000,  0.0000)
  69 O      4.471190    6.572530   21.303170    ( 0.0000,  0.0000,  0.0000)
  70 O      2.029399    6.572155   21.304964    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.007970    8.179041   22.337919    ( 0.0000,  0.0000,  0.0000)
  72 N      3.182782    1.238645   23.551218    ( 0.0000,  0.0000,  0.0000)
  73 N      3.370200    1.884548   24.459123    ( 0.0000,  0.0000,  0.0000)
  74 O      3.354443    2.920426   25.134352    ( 0.0000,  0.0000,  0.0000)
  75 H      2.437265    4.330178   23.938091    ( 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  22:20:07  -2.57   +inf  -347.906767    4      1      
iter:   2  22:23:43  -2.80  -2.59  -351.378687    3      1      
iter:   3  22:27:13  -3.19  -1.79  -347.841715    3      1      
iter:   4  22:30:42  -3.85  -3.18  -347.835333    3      1      
iter:   5  22:34:39  -4.28  -3.19  -347.834052    3      1      
iter:   6  22:38:45  -4.62  -3.49  -347.831911    3      1      
iter:   7  22:42:49  -4.70  -3.48  -347.829798    3      1      
iter:   8  22:46:55  -5.10  -3.79  -347.829638    3      1      
iter:   9  22:51:00  -5.64  -3.99  -347.830180    3      1      
iter:  10  22:54:53  -5.76  -3.69  -347.829379    2      1      
iter:  11  22:58:48  -5.52  -4.13  -347.830249    3      1      
iter:  12  23:02:32  -5.55  -3.79  -347.829187    2      1      
iter:  13  23:06:01  -5.87  -4.05  -347.829423    2      1      
iter:  14  23:10:02  -6.45  -3.96  -347.829376    2      1      
iter:  15  23:14:07  -6.46  -4.35  -347.829442    2      1      
iter:  16  23:18:07  -6.95  -4.62  -347.829393    2      1      
iter:  17  23:21:48  -6.68  -4.37  -347.829468    2      1      
iter:  18  23:25:18  -7.01  -4.63  -347.829346    2      1      
iter:  19  23:28:49  -7.38  -4.61  -347.829466    2      1      
iter:  20  23:32:48  -7.61  -4.76  -347.829423    2      1      

Converged after 20 iterations.

Dipole moment: (-55.311789, -37.633443, 0.333954) |e|*Ang

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

Kinetic:        +40.026487
Potential:     -247.602228
External:        +0.000000
XC:            -161.109074
Entropy (-ST):   -2.091663
Local:          +21.901224
--------------------------
Free energy:   -348.875255
Extrapolated:  -347.829423

Fermi level: -6.57738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.62810    0.13870
  0   343     -6.61566    0.13212
  0   344     -6.59406    0.12036
  0   345     -6.54821    0.09502

  1   342     -6.58645    0.23229
  1   343     -6.56667    0.21034
  1   344     -6.54755    0.18933
  1   345     -6.54175    0.18305



Forces in eV/Ang:
  0 O    -0.00013   -0.01884    0.89739
  1 Pd    0.00052   -0.00531   -0.14180
  2 Pd    0.00046    0.03846    0.34246
  3 O    -1.44240    0.00029   -0.73177
  4 O     1.44276    0.00033   -0.73170
  5 O    -0.00149   -0.03639   -1.18271
  6 O    -0.00078    0.00131    1.08761
  7 Pd   -0.00014    0.01769    0.27615
  8 Pd   -0.00196    0.08605    0.59588
  9 O    -1.17849    0.00348    0.07339
 10 O     1.17923    0.00405    0.07349
 11 O    -0.01002   -0.02316   -0.47054
 12 O     0.00170   -0.18588   -0.14468
 13 Pd   -0.00875    0.11088   -0.11714
 14 Pd   -0.00817   -0.00564   -0.00067
 15 O    -0.02387    0.02148    0.00790
 16 O     0.02429    0.02748    0.01454
 17 O    -0.00541    0.01539   -0.32337
 18 O    -0.02424    0.00538   -0.02422
 19 Pd    0.02286   -0.09084    0.00220
 20 Pd   -0.03957   -0.30274    0.17806
 21 O     0.03813   -0.00994   -0.13696
 22 O    -0.04230   -0.03839   -0.19948
 23 O     0.00149    0.04227    0.08319
 24 O     0.00041    0.00312    0.87154
 25 Pd    0.00026   -0.02610   -0.14696
 26 Pd    0.00024    0.00024    0.34597
 27 O    -1.45027    0.01358   -0.73156
 28 O     1.45026    0.01376   -0.73025
 29 O    -0.00156    0.00397   -1.18574
 30 O     0.00009   -0.00096    1.13806
 31 Pd    0.00880   -0.03082    0.26823
 32 Pd   -0.00364   -0.01722    0.41497
 33 O    -1.19376   -0.02177    0.06396
 34 O     1.19332   -0.01974    0.05669
 35 O    -0.00518    0.01657   -0.49712
 36 O     0.01836    0.04216    0.22327
 37 Pd    0.02334   -0.01804   -0.12948
 38 Pd    0.00615   -0.00959    0.01809
 39 O     0.01652    0.03650    0.02075
 40 O    -0.04605   -0.00798    0.01971
 41 O    -0.00571    0.02689   -0.13133
 42 O    -0.00947   -0.00847   -0.00379
 43 Pd    0.10725    0.00579   -0.16795
 44 Pd   -0.17201    0.15728   -0.12815
 45 O    -0.05667    0.11225    0.42653
 46 O    -0.00570    0.09909    0.35734
 47 O     0.04523   -0.13008    0.26949
 48 O    -0.00081    0.01647    0.89093
 49 Pd    0.00047    0.03024   -0.14265
 50 Pd    0.00017   -0.03837    0.34007
 51 O    -1.45235   -0.01394   -0.73098
 52 O     1.45235   -0.01419   -0.73054
 53 O    -0.00088    0.03506   -1.18841
 54 O     0.00041   -0.00171    1.09650
 55 Pd   -0.00134    0.01706    0.25309
 56 Pd   -0.00186   -0.07504    0.45526
 57 O    -1.20179    0.01570    0.06864
 58 O     1.20296    0.01296    0.06953
 59 O    -0.00800   -0.00498   -0.44700
 60 O    -0.00103    0.15295   -0.11889
 61 Pd    0.01899   -0.07759   -0.12345
 62 Pd   -0.01110   -0.01672   -0.00154
 63 O     0.01082   -0.01001    0.00235
 64 O    -0.00832    0.00194    0.00843
 65 O    -0.00076   -0.01663    0.01878
 66 O    -0.00889    0.03584   -0.02602
 67 Pd    0.10170    0.08205   -0.01557
 68 Pd   -0.00743    0.01064    0.06767
 69 O    -0.02092   -0.25754    0.22483
 70 O     0.02925   -0.23921    0.15830
 71 O     0.00573    0.01425    0.01874
 72 N     0.25168   -1.79531   -0.74819
 73 N    -0.62865    3.64452    1.04742
 74 O     0.22408   -1.33851   -0.30233
 75 H     0.22445   -0.08657   -0.35406

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd        O             
            O   OPd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O   O Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.193169    1.222370   23.565657    ( 0.0000,  0.0000,  0.0000)
  73 N      3.375753    1.883612   24.463282    ( 0.0000,  0.0000,  0.0000)
  74 O      3.344127    2.935463   25.123849    ( 0.0000,  0.0000,  0.0000)
  75 H      2.442208    4.368953   23.929601    ( 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  23:41:41  -2.56   +inf  -348.022618    4      1      
iter:   2  23:45:36  -2.48  -2.40  -355.904251    3      1      
iter:   3  23:49:32  -2.91  -1.64  -347.880488    4      1      
iter:   4  23:53:18  -3.49  -2.69  -347.837615    3      1      
iter:   5  23:56:47  -4.16  -3.22  -347.834363    3      1      
iter:   6  00:00:17  -4.57  -3.19  -347.833900    3      1      
iter:   7  00:04:15  -4.66  -3.27  -347.828693    3      1      
iter:   8  00:08:21  -4.91  -3.75  -347.828344    3      1      
iter:   9  00:12:26  -5.31  -3.85  -347.828282    3      1      
iter:  10  00:16:31  -5.61  -3.78  -347.828382    3      1      
iter:  11  00:20:23  -5.62  -3.68  -347.827381    2      1      
iter:  12  00:24:18  -6.04  -3.85  -347.828319    3      1      
iter:  13  00:27:49  -5.77  -3.94  -347.827926    2      1      
iter:  14  00:31:18  -5.82  -3.82  -347.827698    2      1      
iter:  15  00:35:16  -6.14  -4.23  -347.827736    2      1      
iter:  16  00:39:23  -6.60  -4.17  -347.827755    2      1      
iter:  17  00:43:30  -6.59  -4.22  -347.827646    2      1      
iter:  18  00:47:36  -6.57  -4.46  -347.827944    2      1      
iter:  19  00:51:42  -6.88  -4.40  -347.827739    2      1      
iter:  20  00:55:42  -7.46  -4.49  -347.827769    2      1      

Converged after 20 iterations.

Dipole moment: (-55.311486, -37.647680, 0.324335) |e|*Ang

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

Kinetic:        +39.452065
Potential:     -247.175765
External:        +0.000000
XC:            -160.958908
Entropy (-ST):   -2.091324
Local:          +21.900501
--------------------------
Free energy:   -348.873431
Extrapolated:  -347.827769

Fermi level: -6.58541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.63606    0.13866
  0   343     -6.62288    0.13169
  0   344     -6.60185    0.12022
  0   345     -6.55795    0.09595

  1   342     -6.59451    0.23233
  1   343     -6.57469    0.21032
  1   344     -6.55554    0.18928
  1   345     -6.54970    0.18297



Forces in eV/Ang:
  0 O    -0.00013   -0.01914    0.89659
  1 Pd    0.00053   -0.00608   -0.14153
  2 Pd    0.00047    0.03795    0.34307
  3 O    -1.44209   -0.00012   -0.73175
  4 O     1.44247   -0.00008   -0.73168
  5 O    -0.00155   -0.03641   -1.18165
  6 O    -0.00078    0.00071    1.08955
  7 Pd   -0.00015    0.01723    0.27612
  8 Pd   -0.00192    0.08500    0.59426
  9 O    -1.17824    0.00304    0.07355
 10 O     1.17899    0.00360    0.07364
 11 O    -0.01004   -0.02373   -0.47043
 12 O     0.00172   -0.18594   -0.14086
 13 Pd   -0.00898    0.11418   -0.11742
 14 Pd   -0.00825   -0.00588   -0.00020
 15 O    -0.02401    0.02121    0.00844
 16 O     0.02443    0.02726    0.01507
 17 O    -0.00544    0.01538   -0.33938
 18 O    -0.02400    0.00555   -0.02464
 19 Pd    0.02104   -0.08978    0.00461
 20 Pd   -0.03784   -0.30738    0.19035
 21 O     0.03631   -0.00636   -0.13773
 22 O    -0.03732   -0.02784   -0.18930
 23 O     0.00415    0.04125    0.08125
 24 O     0.00042    0.00329    0.87069
 25 Pd    0.00027   -0.02577   -0.14698
 26 Pd    0.00023    0.00073    0.34656
 27 O    -1.44984    0.01352   -0.73180
 28 O     1.44982    0.01370   -0.73048
 29 O    -0.00158    0.00380   -1.18572
 30 O     0.00012   -0.00039    1.14015
 31 Pd    0.00882   -0.03092    0.26853
 32 Pd   -0.00365   -0.01552    0.41586
 33 O    -1.19322   -0.02181    0.06398
 34 O     1.19277   -0.01975    0.05671
 35 O    -0.00523    0.01710   -0.49674
 36 O     0.01842    0.04480    0.22214
 37 Pd    0.02328   -0.02054   -0.13049
 38 Pd    0.00632   -0.00901    0.01894
 39 O     0.01648    0.03637    0.02051
 40 O    -0.04590   -0.00818    0.01982
 41 O    -0.00607    0.02645   -0.13846
 42 O    -0.00893   -0.00844   -0.00438
 43 Pd    0.10745    0.00492   -0.16409
 44 Pd   -0.18118    0.15906   -0.09380
 45 O    -0.05698    0.10784    0.42592
 46 O    -0.00228    0.09316    0.35681
 47 O     0.04680   -0.12592    0.27012
 48 O    -0.00081    0.01655    0.89042
 49 Pd    0.00047    0.03070   -0.14242
 50 Pd    0.00018   -0.03831    0.34103
 51 O    -1.45205   -0.01346   -0.73094
 52 O     1.45204   -0.01371   -0.73049
 53 O    -0.00093    0.03517   -1.18779
 54 O     0.00039   -0.00167    1.09738
 55 Pd   -0.00134    0.01755    0.25315
 56 Pd   -0.00186   -0.07546    0.45462
 57 O    -1.20141    0.01621    0.06857
 58 O     1.20258    0.01346    0.06947
 59 O    -0.00800   -0.00490   -0.44698
 60 O    -0.00092    0.15083   -0.11761
 61 Pd    0.01914   -0.07883   -0.12286
 62 Pd   -0.01099   -0.01702   -0.00112
 63 O     0.01018   -0.00967    0.00248
 64 O    -0.00771    0.00220    0.00868
 65 O    -0.00091   -0.01607    0.01735
 66 O    -0.00899    0.03564   -0.02646
 67 Pd    0.10240    0.08157   -0.01309
 68 Pd   -0.00542    0.00936    0.06874
 69 O    -0.02056   -0.25512    0.22224
 70 O     0.02741   -0.23534    0.15512
 71 O     0.00613    0.01310    0.01728
 72 N     0.30681   -1.74588   -0.69259
 73 N    -0.73028    3.93715    1.15388
 74 O     0.29801   -1.63505   -0.40355
 75 H     0.22518   -0.12169   -0.38841

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd        O             
            O   OPd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O   O Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.203975    1.206946   23.580314    ( 0.0000,  0.0000,  0.0000)
  73 N      3.381889    1.882409   24.467682    ( 0.0000,  0.0000,  0.0000)
  74 O      3.334720    2.949793   25.112826    ( 0.0000,  0.0000,  0.0000)
  75 H      2.447349    4.407731   23.921242    ( 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  01:04:04  -2.57   +inf  -347.968923    4      1      
iter:   2  01:07:33  -2.58  -2.45  -354.267992    3      1      
iter:   3  01:11:18  -2.99  -1.69  -347.856697    4      1      
iter:   4  01:15:25  -3.54  -2.78  -347.828848    3      1      
iter:   5  01:19:48  -4.19  -3.29  -347.826001    3      1      
iter:   6  01:23:54  -4.57  -3.23  -347.825450    3      1      
iter:   7  01:28:00  -4.66  -3.33  -347.821462    3      1      
iter:   8  01:32:06  -5.00  -3.71  -347.821192    3      1      
iter:   9  01:36:04  -5.43  -3.87  -347.821145    3      1      
iter:  10  01:39:56  -5.64  -3.78  -347.821236    3      1      
iter:  11  01:43:52  -5.63  -3.72  -347.820307    2      1      
iter:  12  01:47:26  -6.05  -3.85  -347.821245    3      1      
iter:  13  01:50:55  -5.77  -3.93  -347.820826    2      1      
iter:  14  01:54:54  -5.89  -3.81  -347.820624    2      1      
iter:  15  01:59:00  -6.12  -4.12  -347.820612    2      1      
iter:  16  02:03:05  -6.56  -4.16  -347.820693    2      1      
iter:  17  02:07:11  -6.68  -4.06  -347.820544    2      1      
iter:  18  02:11:17  -6.43  -4.41  -347.821031    2      1      
iter:  19  02:15:23  -6.64  -4.15  -347.820644    2      1      
iter:  20  02:19:25  -7.32  -4.45  -347.820670    2      1      
iter:  21  02:23:21  -7.36  -4.81  -347.820687    2      1      
iter:  22  02:27:19  -7.59  -4.99  -347.820716    2      1      

Converged after 22 iterations.

Dipole moment: (-55.310932, -37.662503, 0.314859) |e|*Ang

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

Kinetic:        +39.009287
Potential:     -246.855789
External:        +0.000000
XC:            -160.830187
Entropy (-ST):   -2.090916
Local:          +21.901430
--------------------------
Free energy:   -348.866174
Extrapolated:  -347.820716

Fermi level: -6.59388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.64454    0.13867
  0   343     -6.63075    0.13137
  0   344     -6.61017    0.12014
  0   345     -6.56828    0.09697

  1   342     -6.60313    0.23250
  1   343     -6.58326    0.21043
  1   344     -6.56385    0.18911
  1   345     -6.55798    0.18276



Forces in eV/Ang:
  0 O    -0.00014   -0.01892    0.89756
  1 Pd    0.00054   -0.00557   -0.14231
  2 Pd    0.00047    0.03852    0.34255
  3 O    -1.44267    0.00033   -0.73174
  4 O     1.44306    0.00037   -0.73168
  5 O    -0.00158   -0.03634   -1.18076
  6 O    -0.00078    0.00133    1.08438
  7 Pd   -0.00018    0.01779    0.27464
  8 Pd   -0.00189    0.08563    0.59168
  9 O    -1.17853    0.00352    0.07318
 10 O     1.17929    0.00407    0.07324
 11 O    -0.01002   -0.02311   -0.47085
 12 O     0.00166   -0.18508   -0.13797
 13 Pd   -0.00920    0.11773   -0.11957
 14 Pd   -0.00829   -0.00525   -0.00104
 15 O    -0.02405    0.02149    0.00803
 16 O     0.02450    0.02759    0.01458
 17 O    -0.00606    0.01622   -0.35467
 18 O    -0.02401    0.00623   -0.02376
 19 Pd    0.01836   -0.08791    0.00868
 20 Pd   -0.03385   -0.31274    0.18642
 21 O     0.03513   -0.00241   -0.13900
 22 O    -0.03254   -0.01797   -0.18128
 23 O     0.00525    0.03952    0.07848
 24 O     0.00042    0.00300    0.87167
 25 Pd    0.00027   -0.02534   -0.14755
 26 Pd    0.00022    0.00019    0.34608
 27 O    -1.45058    0.01355   -0.73141
 28 O     1.45056    0.01373   -0.73010
 29 O    -0.00158    0.00355   -1.18614
 30 O     0.00013   -0.00092    1.13485
 31 Pd    0.00882   -0.03096    0.26680
 32 Pd   -0.00366   -0.01539    0.41576
 33 O    -1.19344   -0.02176    0.06351
 34 O     1.19301   -0.01966    0.05623
 35 O    -0.00524    0.01653   -0.49701
 36 O     0.01843    0.04684    0.21972
 37 Pd    0.02329   -0.02259   -0.13327
 38 Pd    0.00644   -0.00930    0.01869
 39 O     0.01642    0.03632    0.01970
 40 O    -0.04577   -0.00828    0.01903
 41 O    -0.00570    0.02520   -0.14670
 42 O    -0.00864   -0.00834   -0.00486
 43 Pd    0.10737    0.00431   -0.16086
 44 Pd   -0.19074    0.16200   -0.05759
 45 O    -0.05708    0.10399    0.42646
 46 O     0.00089    0.08830    0.35525
 47 O     0.05009   -0.12169    0.27000
 48 O    -0.00081    0.01663    0.89108
 49 Pd    0.00048    0.02980   -0.14318
 50 Pd    0.00019   -0.03833    0.34024
 51 O    -1.45264   -0.01396   -0.73086
 52 O     1.45262   -0.01421   -0.73041
 53 O    -0.00098    0.03530   -1.18736
 54 O     0.00039   -0.00173    1.09337
 55 Pd   -0.00134    0.01695    0.25169
 56 Pd   -0.00186   -0.07603    0.45320
 57 O    -1.20161    0.01565    0.06797
 58 O     1.20277    0.01290    0.06886
 59 O    -0.00801   -0.00489   -0.44732
 60 O    -0.00083    0.14829   -0.11703
 61 Pd    0.01939   -0.08077   -0.12402
 62 Pd   -0.01093   -0.01736   -0.00193
 63 O     0.00948   -0.00998    0.00171
 64 O    -0.00706    0.00182    0.00799
 65 O    -0.00086   -0.01564    0.01534
 66 O    -0.00936    0.03494   -0.02642
 67 Pd    0.10290    0.07967   -0.00897
 68 Pd   -0.00346    0.00876    0.07380
 69 O    -0.02015   -0.25381    0.21869
 70 O     0.02580   -0.23275    0.15055
 71 O     0.00627    0.01322    0.01684
 72 N     0.29799   -1.77030   -0.68782
 73 N    -0.79618    4.18919    1.25828
 74 O     0.36626   -1.82294   -0.49027
 75 H     0.22276   -0.14718   -0.41657

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd        O             
            O   OPd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O   O Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.214490    1.191479   23.595161    ( 0.0000,  0.0000,  0.0000)
  73 N      3.388606    1.881450   24.472024    ( 0.0000,  0.0000,  0.0000)
  74 O      3.326164    2.963876   25.101415    ( 0.0000,  0.0000,  0.0000)
  75 H      2.452723    4.446528   23.913125    ( 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  02:41:06  -2.58   +inf  -347.841390    4      1      
iter:   2  02:45:12  -3.15  -2.81  -348.385606    4      1      
iter:   3  02:49:17  -3.51  -2.18  -347.942012    3      1      
iter:   4  02:53:23  -3.92  -2.50  -347.818095    3      1      
iter:   5  02:57:29  -4.47  -3.23  -347.815526    3      1      
iter:   6  03:01:34  -4.64  -3.57  -347.815125    3      1      
iter:   7  03:05:39  -4.75  -3.35  -347.812913    3      1      
iter:   8  03:09:26  -5.20  -3.77  -347.812686    2      1      
iter:   9  03:13:21  -5.53  -3.80  -347.812430    3      1      
iter:  10  03:17:16  -5.58  -4.13  -347.812553    3      1      
iter:  11  03:20:46  -5.48  -3.93  -347.812107    2      1      
iter:  12  03:24:18  -6.27  -3.91  -347.812188    2      1      
iter:  13  03:28:24  -6.12  -4.33  -347.812534    2      1      
iter:  14  03:32:32  -6.41  -3.84  -347.812064    2      1      
iter:  15  03:36:38  -6.74  -4.25  -347.812144    2      1      
iter:  16  03:40:45  -6.51  -4.23  -347.812137    2      1      
iter:  17  03:44:52  -6.75  -4.57  -347.812110    2      1      
iter:  18  03:48:58  -6.82  -4.50  -347.812326    2      1      
iter:  19  03:53:04  -7.14  -4.29  -347.812242    2      1      
iter:  20  03:57:10  -7.67  -4.54  -347.812150    2      1      

Converged after 20 iterations.

Dipole moment: (-55.310061, -37.678191, 0.303206) |e|*Ang

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

Kinetic:        +38.517853
Potential:     -246.493202
External:        +0.000000
XC:            -160.691617
Entropy (-ST):   -2.090836
Local:          +21.900233
--------------------------
Free energy:   -348.857568
Extrapolated:  -347.812150

Fermi level: -6.60295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.65360    0.13866
  0   343     -6.63883    0.13083
  0   344     -6.61888    0.11994
  0   345     -6.57862    0.09766

  1   342     -6.61205    0.23233
  1   343     -6.59209    0.21017
  1   344     -6.57308    0.18928
  1   345     -6.56719    0.18291



Forces in eV/Ang:
  0 O    -0.00014   -0.01923    0.89774
  1 Pd    0.00056   -0.00631   -0.14113
  2 Pd    0.00048    0.03799    0.34297
  3 O    -1.44218   -0.00005   -0.73145
  4 O     1.44258   -0.00001   -0.73140
  5 O    -0.00163   -0.03636   -1.18021
  6 O    -0.00079    0.00078    1.08937
  7 Pd   -0.00020    0.01728    0.27667
  8 Pd   -0.00186    0.08473    0.59179
  9 O    -1.17859    0.00306    0.07370
 10 O     1.17935    0.00360    0.07373
 11 O    -0.01000   -0.02370   -0.47046
 12 O     0.00172   -0.18491   -0.13480
 13 Pd   -0.00938    0.11995   -0.11979
 14 Pd   -0.00832   -0.00552   -0.00073
 15 O    -0.02415    0.02125    0.00850
 16 O     0.02458    0.02738    0.01478
 17 O    -0.00596    0.01660   -0.36500
 18 O    -0.02390    0.00639   -0.02476
 19 Pd    0.01658   -0.08674    0.01033
 20 Pd   -0.03217   -0.31684    0.19358
 21 O     0.03241    0.00141   -0.14167
 22 O    -0.02662   -0.00796   -0.17347
 23 O     0.00738    0.03818    0.07563
 24 O     0.00043    0.00317    0.87180
 25 Pd    0.00028   -0.02500   -0.14664
 26 Pd    0.00020    0.00067    0.34647
 27 O    -1.44994    0.01351   -0.73138
 28 O     1.44992    0.01370   -0.73008
 29 O    -0.00160    0.00340   -1.18658
 30 O     0.00014   -0.00042    1.13999
 31 Pd    0.00883   -0.03107    0.26900
 32 Pd   -0.00368   -0.01395    0.41831
 33 O    -1.19330   -0.02180    0.06402
 34 O     1.19285   -0.01967    0.05675
 35 O    -0.00525    0.01704   -0.49646
 36 O     0.01852    0.04870    0.21847
 37 Pd    0.02330   -0.02433   -0.13363
 38 Pd    0.00659   -0.00877    0.01951
 39 O     0.01631    0.03617    0.01979
 40 O    -0.04559   -0.00851    0.01926
 41 O    -0.00587    0.02401   -0.15099
 42 O    -0.00826   -0.00825   -0.00618
 43 Pd    0.10744    0.00353   -0.15847
 44 Pd   -0.19969    0.16478   -0.02432
 45 O    -0.05788    0.10014    0.42614
 46 O     0.00507    0.08324    0.35417
 47 O     0.05199   -0.11665    0.26849
 48 O    -0.00081    0.01673    0.89150
 49 Pd    0.00050    0.03023   -0.14205
 50 Pd    0.00019   -0.03828    0.34094
 51 O    -1.45214   -0.01353   -0.73056
 52 O     1.45211   -0.01378   -0.73011
 53 O    -0.00102    0.03540   -1.18731
 54 O     0.00037   -0.00168    1.09724
 55 Pd   -0.00135    0.01751    0.25382
 56 Pd   -0.00187   -0.07641    0.45418
 57 O    -1.20156    0.01615    0.06831
 58 O     1.20270    0.01340    0.06920
 59 O    -0.00800   -0.00478   -0.44696
 60 O    -0.00077    0.14661   -0.11598
 61 Pd    0.01953   -0.08156   -0.12323
 62 Pd   -0.01075   -0.01760   -0.00165
 63 O     0.00889   -0.00963    0.00185
 64 O    -0.00647    0.00215    0.00797
 65 O    -0.00122   -0.01498    0.01558
 66 O    -0.00946    0.03481   -0.02763
 67 Pd    0.10337    0.07843   -0.00694
 68 Pd   -0.00151    0.00743    0.07464
 69 O    -0.02039   -0.25164    0.21362
 70 O     0.02432   -0.22863    0.14470
 71 O     0.00664    0.01232    0.01477
 72 N     0.27188   -1.81542   -0.73051
 73 N    -0.94257    4.45649    1.32301
 74 O     0.44625   -2.01883   -0.55090
 75 H     0.22127   -0.17239   -0.45035

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd        O             
            O   OPd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O   O Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.224417    1.175665   23.609853    ( 0.0000,  0.0000,  0.0000)
  73 N      3.394929    1.880915   24.475731    ( 0.0000,  0.0000,  0.0000)
  74 O      3.318198    2.977746   25.089721    ( 0.0000,  0.0000,  0.0000)
  75 H      2.458484    4.485349   23.905396    ( 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  04:10:37  -2.60   +inf  -348.019904    4      1      
iter:   2  04:14:06  -2.43  -2.37  -356.936552    3      1      
iter:   3  04:17:36  -2.87  -1.62  -347.885440    4      1      
iter:   4  04:21:42  -3.30  -2.58  -347.822439    3      1      
iter:   5  04:25:48  -4.07  -3.02  -347.808366    3      1      
iter:   6  04:29:46  -4.60  -3.32  -347.809827    3      1      
iter:   7  04:33:41  -4.68  -3.19  -347.804286    3      1      
iter:   8  04:37:10  -4.92  -3.70  -347.804193    3      1      
iter:   9  04:40:52  -5.25  -3.81  -347.803423    3      1      
iter:  10  04:44:23  -5.69  -3.79  -347.803531    3      1      
iter:  11  04:48:28  -5.65  -3.93  -347.802895    2      1      
iter:  12  04:52:34  -5.93  -3.74  -347.803525    3      1      
iter:  13  04:56:33  -5.81  -3.84  -347.803015    3      1      
iter:  14  05:00:28  -5.78  -4.25  -347.803137    2      1      
iter:  15  05:04:09  -6.01  -3.90  -347.802912    2      1      
iter:  16  05:07:39  -6.43  -4.20  -347.803073    2      1      
iter:  17  05:11:08  -6.55  -4.18  -347.802977    2      1      
iter:  18  05:15:11  -6.53  -4.40  -347.803104    2      1      
iter:  19  05:19:12  -7.38  -4.70  -347.803037    2      1      
iter:  20  05:23:06  -7.21  -4.73  -347.803087    2      1      
iter:  21  05:27:00  -7.58  -4.84  -347.803084    2      1      

Converged after 21 iterations.

Dipole moment: (-55.309195, -37.696435, 0.294173) |e|*Ang

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

Kinetic:        +37.955131
Potential:     -246.068840
External:        +0.000000
XC:            -160.539660
Entropy (-ST):   -2.090576
Local:          +21.895573
--------------------------
Free energy:   -348.848373
Extrapolated:  -347.803084

Fermi level: -6.61140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.66202    0.13865
  0   343     -6.64686    0.13061
  0   344     -6.62724    0.11989
  0   345     -6.58892    0.09868

  1   342     -6.62070    0.23255
  1   343     -6.60073    0.21037
  1   344     -6.58128    0.18901
  1   345     -6.57535    0.18260



Forces in eV/Ang:
  0 O    -0.00015   -0.01915    0.89765
  1 Pd    0.00058   -0.00616   -0.14255
  2 Pd    0.00048    0.03817    0.34215
  3 O    -1.44265    0.00014   -0.73153
  4 O     1.44307    0.00018   -0.73148
  5 O    -0.00166   -0.03633   -1.17905
  6 O    -0.00078    0.00104    1.08344
  7 Pd   -0.00023    0.01753    0.27443
  8 Pd   -0.00184    0.08494    0.58867
  9 O    -1.17877    0.00325    0.07323
 10 O     1.17953    0.00380    0.07324
 11 O    -0.01002   -0.02344   -0.47103
 12 O     0.00168   -0.18409   -0.13198
 13 Pd   -0.00956    0.12234   -0.12209
 14 Pd   -0.00833   -0.00528   -0.00156
 15 O    -0.02413    0.02125    0.00805
 16 O     0.02460    0.02741    0.01434
 17 O    -0.00668    0.01762   -0.37820
 18 O    -0.02372    0.00708   -0.02342
 19 Pd    0.01439   -0.08471    0.01610
 20 Pd   -0.02863   -0.32050    0.18737
 21 O     0.03102    0.00564   -0.14037
 22 O    -0.02213    0.00203   -0.16211
 23 O     0.00856    0.03689    0.07486
 24 O     0.00043    0.00302    0.87171
 25 Pd    0.00030   -0.02468   -0.14798
 26 Pd    0.00019    0.00045    0.34566
 27 O    -1.45048    0.01349   -0.73129
 28 O     1.45046    0.01369   -0.73000
 29 O    -0.00161    0.00320   -1.18680
 30 O     0.00015   -0.00064    1.13398
 31 Pd    0.00881   -0.03118    0.26672
 32 Pd   -0.00370   -0.01354    0.41751
 33 O    -1.19331   -0.02179    0.06344
 34 O     1.19288   -0.01962    0.05614
 35 O    -0.00527    0.01679   -0.49684
 36 O     0.01853    0.05083    0.21594
 37 Pd    0.02338   -0.02586   -0.13603
 38 Pd    0.00670   -0.00873    0.01934
 39 O     0.01626    0.03616    0.01888
 40 O    -0.04548   -0.00854    0.01843
 41 O    -0.00554    0.02242   -0.16084
 42 O    -0.00789   -0.00812   -0.00643
 43 Pd    0.10752    0.00269   -0.15262
 44 Pd   -0.20863    0.16887    0.01224
 45 O    -0.05818    0.09637    0.42894
 46 O     0.00801    0.07840    0.35501
 47 O     0.05426   -0.11240    0.26886
 48 O    -0.00081    0.01680    0.89135
 49 Pd    0.00051    0.02978   -0.14348
 50 Pd    0.00020   -0.03825    0.34004
 51 O    -1.45262   -0.01370   -0.73060
 52 O     1.45258   -0.01396   -0.73015
 53 O    -0.00106    0.03554   -1.18655
 54 O     0.00037   -0.00169    1.09182
 55 Pd   -0.00136    0.01730    0.25162
 56 Pd   -0.00187   -0.07690    0.45205
 57 O    -1.20162    0.01592    0.06765
 58 O     1.20275    0.01318    0.06853
 59 O    -0.00802   -0.00473   -0.44745
 60 O    -0.00068    0.14394   -0.11518
 61 Pd    0.01980   -0.08265   -0.12425
 62 Pd   -0.01070   -0.01791   -0.00251
 63 O     0.00819   -0.00965    0.00112
 64 O    -0.00583    0.00205    0.00740
 65 O    -0.00108   -0.01473    0.01262
 66 O    -0.00979    0.03413   -0.02735
 67 Pd    0.10356    0.07625   -0.00230
 68 Pd    0.00040    0.00661    0.08114
 69 O    -0.01977   -0.25008    0.21150
 70 O     0.02263   -0.22592    0.14125
 71 O     0.00693    0.01286    0.01537
 72 N     0.37334   -1.81148   -0.60107
 73 N    -1.05663    4.58241    1.29440
 74 O     0.51543   -2.20994   -0.58426
 75 H     0.21507   -0.19242   -0.48295

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd        O             
            O   OPd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O   O Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.235919    1.158948   23.625971    ( 0.0000,  0.0000,  0.0000)
  73 N      3.401519    1.879755   24.478749    ( 0.0000,  0.0000,  0.0000)
  74 O      3.311617    2.990678   25.077823    ( 0.0000,  0.0000,  0.0000)
  75 H      2.464641    4.524200   23.898135    ( 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  05:35:19  -2.60   +inf  -347.804795    3      1      
iter:   2  05:38:49  -3.28  -2.91  -347.934796    4      1      
iter:   3  05:42:28  -3.70  -2.50  -347.879260    3      1      
iter:   4  05:46:33  -4.07  -2.57  -347.795443    3      1      
iter:   5  05:50:39  -4.43  -3.26  -347.795251    3      1      
iter:   6  05:54:45  -4.68  -3.22  -347.791758    3      1      
iter:   7  05:58:50  -4.81  -3.69  -347.790792    3      1      
iter:   8  06:02:44  -5.21  -3.76  -347.790552    2      1      
iter:   9  06:06:39  -5.38  -4.01  -347.790171    3      1      
iter:  10  06:10:30  -5.24  -3.98  -347.790399    3      1      
iter:  11  06:14:00  -5.51  -4.08  -347.789982    2      1      
iter:  12  06:17:30  -6.33  -4.19  -347.790133    2      1      
iter:  13  06:21:31  -6.50  -4.34  -347.789972    2      1      
iter:  14  06:25:38  -6.52  -4.49  -347.790146    2      1      
iter:  15  06:29:38  -6.69  -4.06  -347.790078    2      1      
iter:  16  06:33:35  -7.07  -4.82  -347.790085    2      1      
iter:  17  06:37:11  -7.53  -4.89  -347.790036    2      1      

Converged after 17 iterations.

Dipole moment: (-55.307951, -37.718816, 0.283949) |e|*Ang

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

Kinetic:        +37.574299
Potential:     -245.793006
External:        +0.000000
XC:            -160.421855
Entropy (-ST):   -2.090623
Local:          +21.895837
--------------------------
Free energy:   -348.835348
Extrapolated:  -347.790036

Fermi level: -6.61956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.67025    0.13868
  0   343     -6.65438    0.13026
  0   344     -6.63513    0.11975
  0   345     -6.59864    0.09953

  1   342     -6.62872    0.23240
  1   343     -6.60871    0.21018
  1   344     -6.58946    0.18903
  1   345     -6.58358    0.18267



Forces in eV/Ang:
  0 O    -0.00015   -0.01910    0.89814
  1 Pd    0.00061   -0.00625   -0.14146
  2 Pd    0.00049    0.03842    0.34340
  3 O    -1.44246    0.00019   -0.73115
  4 O     1.44289    0.00022   -0.73111
  5 O    -0.00172   -0.03632   -1.17799
  6 O    -0.00079    0.00130    1.08575
  7 Pd   -0.00026    0.01767    0.27518
  8 Pd   -0.00185    0.08534    0.58764
  9 O    -1.17872    0.00335    0.07354
 10 O     1.17950    0.00390    0.07352
 11 O    -0.00999   -0.02311   -0.47130
 12 O     0.00177   -0.18324   -0.12899
 13 Pd   -0.00967    0.12413   -0.12347
 14 Pd   -0.00837   -0.00482   -0.00242
 15 O    -0.02410    0.02147    0.00840
 16 O     0.02454    0.02765    0.01449
 17 O    -0.00650    0.01863   -0.38881
 18 O    -0.02369    0.00751   -0.02408
 19 Pd    0.01245   -0.08311    0.01730
 20 Pd   -0.02689   -0.32446    0.18283
 21 O     0.02863    0.00992   -0.14167
 22 O    -0.01637    0.01189   -0.15297
 23 O     0.01011    0.03536    0.07194
 24 O     0.00044    0.00297    0.87230
 25 Pd    0.00032   -0.02403   -0.14678
 26 Pd    0.00017    0.00039    0.34701
 27 O    -1.45038    0.01365   -0.73071
 28 O     1.45035    0.01386   -0.72943
 29 O    -0.00163    0.00307   -1.18690
 30 O     0.00017   -0.00063    1.13592
 31 Pd    0.00882   -0.03104    0.26755
 32 Pd   -0.00375   -0.01304    0.41891
 33 O    -1.19322   -0.02156    0.06366
 34 O     1.19279   -0.01936    0.05636
 35 O    -0.00528    0.01669   -0.49705
 36 O     0.01866    0.05229    0.21384
 37 Pd    0.02349   -0.02679   -0.13706
 38 Pd    0.00683   -0.00887    0.01899
 39 O     0.01600    0.03616    0.01873
 40 O    -0.04515   -0.00859    0.01839
 41 O    -0.00581    0.02049   -0.16677
 42 O    -0.00743   -0.00813   -0.00738
 43 Pd    0.10735    0.00252   -0.15135
 44 Pd   -0.21728    0.17314    0.04527
 45 O    -0.05922    0.09243    0.42888
 46 O     0.01293    0.07386    0.35493
 47 O     0.05574   -0.10651    0.26634
 48 O    -0.00082    0.01680    0.89182
 49 Pd    0.00053    0.02924   -0.14232
 50 Pd    0.00020   -0.03843    0.34125
 51 O    -1.45249   -0.01391   -0.73005
 52 O     1.45244   -0.01417   -0.72961
 53 O    -0.00112    0.03563   -1.18602
 54 O     0.00036   -0.00193    1.09421
 55 Pd   -0.00136    0.01694    0.25238
 56 Pd   -0.00188   -0.07772    0.45208
 57 O    -1.20150    0.01558    0.06772
 58 O     1.20262    0.01283    0.06859
 59 O    -0.00800   -0.00493   -0.44785
 60 O    -0.00060    0.14178   -0.11430
 61 Pd    0.02001   -0.08370   -0.12445
 62 Pd   -0.01060   -0.01826   -0.00298
 63 O     0.00771   -0.00989    0.00098
 64 O    -0.00535    0.00178    0.00717
 65 O    -0.00130   -0.01415    0.01070
 66 O    -0.01014    0.03395   -0.02841
 67 Pd    0.10376    0.07367    0.00017
 68 Pd    0.00238    0.00447    0.08205
 69 O    -0.01964   -0.24767    0.20630
 70 O     0.02056   -0.22140    0.13559
 71 O     0.00723    0.01181    0.01345
 72 N     0.33704   -1.83103   -0.68626
 73 N    -1.11956    4.88924    1.42371
 74 O     0.59414   -2.44999   -0.67437
 75 H     0.21200   -0.20786   -0.52145

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd        O             
            O   OPd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O   O Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.246531    1.142510   23.641194    ( 0.0000,  0.0000,  0.0000)
  73 N      3.408426    1.879663   24.481535    ( 0.0000,  0.0000,  0.0000)
  74 O      3.305508    3.002937   25.065307    ( 0.0000,  0.0000,  0.0000)
  75 H      2.471330    4.563052   23.891373    ( 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  06:54:12  -2.64   +inf  -347.791073    3      1      
iter:   2  06:58:07  -3.36  -3.13  -347.951580    3      1      
iter:   3  07:01:41  -3.76  -2.43  -347.809762    3      1      
iter:   4  07:05:10  -4.13  -2.83  -347.785598    3      1      
iter:   5  07:08:40  -4.52  -3.20  -347.785454    3      1      
iter:   6  07:12:27  -4.77  -3.38  -347.782883    3      1      
iter:   7  07:16:34  -4.88  -3.70  -347.782228    3      1      
iter:   8  07:20:39  -5.22  -3.73  -347.782004    2      1      
iter:   9  07:24:44  -5.44  -4.02  -347.781691    2      1      
iter:  10  07:28:36  -5.54  -3.91  -347.781945    3      1      
iter:  11  07:32:29  -5.79  -3.99  -347.781647    2      1      
iter:  12  07:35:58  -5.96  -4.37  -347.781591    2      1      
iter:  13  07:39:28  -6.57  -4.12  -347.781833    2      1      
iter:  14  07:43:26  -6.54  -4.15  -347.781572    2      1      
iter:  15  07:47:32  -6.44  -4.27  -347.781432    2      1      
iter:  16  07:51:39  -6.81  -4.34  -347.781658    2      1      
iter:  17  07:55:38  -7.00  -4.25  -347.781573    2      1      
iter:  18  07:59:27  -7.20  -4.76  -347.781574    2      1      
iter:  19  08:03:13  -7.25  -4.60  -347.781690    2      1      
iter:  20  08:06:44  -7.58  -4.52  -347.781570    2      1      

Converged after 20 iterations.

Dipole moment: (-55.306651, -37.740890, 0.273728) |e|*Ang

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

Kinetic:        +37.072395
Potential:     -245.418362
External:        +0.000000
XC:            -160.285244
Entropy (-ST):   -2.090595
Local:          +21.894939
--------------------------
Free energy:   -348.826867
Extrapolated:  -347.781570

Fermi level: -6.62826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.67896    0.13869
  0   343     -6.66237    0.12988
  0   344     -6.64362    0.11963
  0   345     -6.60868    0.10027

  1   342     -6.63747    0.23246
  1   343     -6.61745    0.21023
  1   344     -6.59808    0.18894
  1   345     -6.59217    0.18255



Forces in eV/Ang:
  0 O    -0.00015   -0.01906    0.89857
  1 Pd    0.00063   -0.00591   -0.14227
  2 Pd    0.00049    0.03856    0.34289
  3 O    -1.44239    0.00054   -0.73125
  4 O     1.44283    0.00058   -0.73121
  5 O    -0.00178   -0.03631   -1.17748
  6 O    -0.00080    0.00151    1.08479
  7 Pd   -0.00029    0.01804    0.27524
  8 Pd   -0.00185    0.08567    0.58619
  9 O    -1.17875    0.00370    0.07359
 10 O     1.17952    0.00426    0.07354
 11 O    -0.00999   -0.02287   -0.47118
 12 O     0.00182   -0.18220   -0.12564
 13 Pd   -0.00982    0.12574   -0.12390
 14 Pd   -0.00835   -0.00453   -0.00216
 15 O    -0.02394    0.02168    0.00854
 16 O     0.02437    0.02785    0.01442
 17 O    -0.00669    0.01959   -0.39750
 18 O    -0.02339    0.00787   -0.02406
 19 Pd    0.01017   -0.08114    0.02026
 20 Pd   -0.02393   -0.32726    0.17401
 21 O     0.02640    0.01356   -0.14241
 22 O    -0.01113    0.02029   -0.14518
 23 O     0.01108    0.03416    0.06927
 24 O     0.00044    0.00274    0.87254
 25 Pd    0.00034   -0.02391   -0.14738
 26 Pd    0.00015    0.00002    0.34645
 27 O    -1.45037    0.01345   -0.73065
 28 O     1.45035    0.01367   -0.72938
 29 O    -0.00164    0.00289   -1.18749
 30 O     0.00019   -0.00109    1.13536
 31 Pd    0.00880   -0.03134    0.26760
 32 Pd   -0.00380   -0.01310    0.42000
 33 O    -1.19316   -0.02173    0.06362
 34 O     1.19274   -0.01950    0.05632
 35 O    -0.00529    0.01622   -0.49664
 36 O     0.01872    0.05339    0.21217
 37 Pd    0.02364   -0.02794   -0.13697
 38 Pd    0.00693   -0.00905    0.01979
 39 O     0.01587    0.03602    0.01855
 40 O    -0.04494   -0.00875    0.01816
 41 O    -0.00587    0.01817   -0.17211
 42 O    -0.00711   -0.00815   -0.00822
 43 Pd    0.10733    0.00192   -0.14876
 44 Pd   -0.22566    0.17831    0.07895
 45 O    -0.06023    0.08934    0.42994
 46 O     0.01717    0.07041    0.35508
 47 O     0.05671   -0.10121    0.26397
 48 O    -0.00082    0.01699    0.89203
 49 Pd    0.00055    0.02879   -0.14321
 50 Pd    0.00021   -0.03819    0.34055
 51 O    -1.45238   -0.01409   -0.73022
 52 O     1.45233   -0.01435   -0.72977
 53 O    -0.00118    0.03580   -1.18584
 54 O     0.00036   -0.00166    1.09411
 55 Pd   -0.00136    0.01682    0.25257
 56 Pd   -0.00189   -0.07790    0.45171
 57 O    -1.20138    0.01537    0.06762
 58 O     1.20248    0.01261    0.06848
 59 O    -0.00800   -0.00461   -0.44746
 60 O    -0.00053    0.13968   -0.11291
 61 Pd    0.02027   -0.08426   -0.12371
 62 Pd   -0.01047   -0.01843   -0.00264
 63 O     0.00707   -0.00997    0.00075
 64 O    -0.00473    0.00167    0.00687
 65 O    -0.00144   -0.01351    0.00942
 66 O    -0.01036    0.03381   -0.02915
 67 Pd    0.10398    0.07084    0.00379
 68 Pd    0.00433    0.00300    0.08530
 69 O    -0.01996   -0.24570    0.20240
 70 O     0.01880   -0.21757    0.13064
 71 O     0.00754    0.01163    0.01263
 72 N     0.34915   -1.70485   -0.50543
 73 N    -1.19824    5.00107    1.39195
 74 O     0.68649   -2.63012   -0.72405
 75 H     0.20870   -0.21835   -0.55836

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd        O             
            O   OPd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O   O Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.257424    1.125284   23.655600    ( 0.0000,  0.0000,  0.0000)
  73 N      3.414821    1.880074   24.484246    ( 0.0000,  0.0000,  0.0000)
  74 O      3.298291    3.015698   25.052947    ( 0.0000,  0.0000,  0.0000)
  75 H      2.478108    4.601885   23.884582    ( 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  08:14:34  -2.63   +inf  -347.822392    4      1      
iter:   2  08:18:18  -3.02  -2.72  -349.482020    4      1      
iter:   3  08:22:23  -3.37  -1.94  -347.812163    3      1      
iter:   4  08:26:28  -3.87  -2.81  -347.787439    3      1      
iter:   5  08:30:22  -4.41  -2.96  -347.776760    3      1      
iter:   6  08:34:11  -4.68  -3.50  -347.776765    3      1      
iter:   7  08:37:40  -4.73  -3.29  -347.773170    3      1      
iter:   8  08:41:09  -4.96  -3.68  -347.773309    3      1      
iter:   9  08:44:48  -5.26  -3.81  -347.772504    3      1      
iter:  10  08:48:55  -5.75  -3.95  -347.772872    3      1      
iter:  11  08:53:00  -5.66  -3.97  -347.772667    3      1      
iter:  12  08:57:06  -6.04  -3.76  -347.772742    2      1      
iter:  13  09:01:01  -6.01  -3.73  -347.772475    3      1      
iter:  14  09:04:40  -5.98  -4.19  -347.772467    2      1      
iter:  15  09:08:10  -6.31  -4.17  -347.772421    2      1      
iter:  16  09:11:40  -6.32  -4.38  -347.772775    2      1      
iter:  17  09:15:44  -6.78  -4.23  -347.772433    2      1      
iter:  18  09:19:50  -6.85  -4.58  -347.772539    2      1      
iter:  19  09:23:56  -7.35  -4.25  -347.772510    2      1      
iter:  20  09:28:02  -7.64  -4.75  -347.772504    2      1      

Converged after 20 iterations.

Dipole moment: (-55.305309, -37.766896, 0.263473) |e|*Ang

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

Kinetic:        +36.296764
Potential:     -244.827211
External:        +0.000000
XC:            -160.088172
Entropy (-ST):   -2.090581
Local:          +21.891404
--------------------------
Free energy:   -348.817795
Extrapolated:  -347.772504

Fermi level: -6.63685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.68744    0.13863
  0   343     -6.67021    0.12947
  0   344     -6.65197    0.11949
  0   345     -6.61858    0.10098

  1   342     -6.64616    0.23256
  1   343     -6.62614    0.21033
  1   344     -6.60663    0.18889
  1   345     -6.60062    0.18239



Forces in eV/Ang:
  0 O    -0.00016   -0.01951    0.89840
  1 Pd    0.00066   -0.00723   -0.14287
  2 Pd    0.00050    0.03773    0.34233
  3 O    -1.44241   -0.00030   -0.73125
  4 O     1.44286   -0.00026   -0.73123
  5 O    -0.00182   -0.03641   -1.17697
  6 O    -0.00080    0.00067    1.08603
  7 Pd   -0.00033    0.01702    0.27525
  8 Pd   -0.00185    0.08458    0.58484
  9 O    -1.17876    0.00269    0.07363
 10 O     1.17955    0.00324    0.07354
 11 O    -0.00998   -0.02379   -0.47113
 12 O     0.00188   -0.18211   -0.12271
 13 Pd   -0.00997    0.12607   -0.12378
 14 Pd   -0.00834   -0.00520   -0.00097
 15 O    -0.02391    0.02104    0.00896
 16 O     0.02436    0.02722    0.01475
 17 O    -0.00701    0.02023   -0.40314
 18 O    -0.02316    0.00817   -0.02389
 19 Pd    0.00816   -0.07995    0.02374
 20 Pd   -0.02110   -0.32866    0.16561
 21 O     0.02358    0.01714   -0.14428
 22 O    -0.00534    0.02885   -0.13666
 23 O     0.01235    0.03304    0.06648
 24 O     0.00045    0.00316    0.87246
 25 Pd    0.00036   -0.02337   -0.14842
 26 Pd    0.00014    0.00099    0.34602
 27 O    -1.45017    0.01360   -0.73107
 28 O     1.45014    0.01382   -0.72981
 29 O    -0.00164    0.00285   -1.18818
 30 O     0.00019   -0.00007    1.13618
 31 Pd    0.00878   -0.03123    0.26780
 32 Pd   -0.00384   -0.01128    0.42071
 33 O    -1.19291   -0.02152    0.06362
 34 O     1.19250   -0.01926    0.05628
 35 O    -0.00528    0.01730   -0.49657
 36 O     0.01878    0.05558    0.21073
 37 Pd    0.02375   -0.02844   -0.13587
 38 Pd    0.00701   -0.00805    0.02153
 39 O     0.01573    0.03613    0.01895
 40 O    -0.04476   -0.00867    0.01871
 41 O    -0.00585    0.01602   -0.17671
 42 O    -0.00686   -0.00781   -0.00898
 43 Pd    0.10713    0.00132   -0.14477
 44 Pd   -0.23342    0.18491    0.11191
 45 O    -0.06168    0.08634    0.43162
 46 O     0.02148    0.06711    0.35574
 47 O     0.05860   -0.09534    0.26177
 48 O    -0.00083    0.01697    0.89239
 49 Pd    0.00057    0.02962   -0.14373
 50 Pd    0.00021   -0.03835    0.34059
 51 O    -1.45245   -0.01337   -0.73010
 52 O     1.45239   -0.01363   -0.72965
 53 O    -0.00121    0.03588   -1.18603
 54 O     0.00036   -0.00187    1.09310
 55 Pd   -0.00138    0.01770    0.25255
 56 Pd   -0.00190   -0.07862    0.45087
 57 O    -1.20132    0.01620    0.06749
 58 O     1.20240    0.01345    0.06834
 59 O    -0.00803   -0.00477   -0.44754
 60 O    -0.00048    0.13756   -0.11179
 61 Pd    0.02049   -0.08396   -0.12258
 62 Pd   -0.01028   -0.01882   -0.00189
 63 O     0.00645   -0.00944    0.00084
 64 O    -0.00411    0.00218    0.00699
 65 O    -0.00178   -0.01312    0.00997
 66 O    -0.01035    0.03346   -0.02965
 67 Pd    0.10392    0.06860    0.00766
 68 Pd    0.00646    0.00117    0.08823
 69 O    -0.02066   -0.24383    0.19802
 70 O     0.01792   -0.21427    0.12591
 71 O     0.00791    0.01094    0.01120
 72 N     0.42221   -1.55898   -0.35543
 73 N    -1.34632    4.99255    1.19602
 74 O     0.75467   -2.85769   -0.74272
 75 H     0.20210   -0.23045   -0.59370

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd        O             
            O   OPd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O   O Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.270359    1.105570   23.668192    ( 0.0000,  0.0000,  0.0000)
  73 N      3.419218    1.881278   24.485153    ( 0.0000,  0.0000,  0.0000)
  74 O      3.288187    3.027955   25.040568    ( 0.0000,  0.0000,  0.0000)
  75 H      2.485506    4.640665   23.878150    ( 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  09:38:05  -2.58   +inf  -348.021572    4      1      
iter:   2  09:41:35  -2.43  -2.37  -356.531706    3      1      
iter:   3  09:45:05  -2.84  -1.63  -347.820384    4      1      
iter:   4  09:48:34  -3.48  -2.78  -347.788866    3      1      
iter:   5  09:52:04  -3.96  -2.88  -347.775574    3      1      
iter:   6  09:56:04  -4.62  -3.32  -347.776261    3      1      
iter:   7  10:00:09  -4.65  -3.16  -347.769270    3      1      
iter:   8  10:04:14  -4.66  -3.51  -347.768088    3      1      
iter:   9  10:08:18  -4.94  -3.79  -347.767669    3      1      
iter:  10  10:12:17  -5.18  -3.71  -347.766753    2      1      
iter:  11  10:16:12  -5.85  -3.81  -347.767408    3      1      
iter:  12  10:20:03  -6.20  -3.91  -347.767308    2      1      
iter:  13  10:23:33  -5.97  -4.00  -347.767121    2      1      
iter:  14  10:27:02  -5.92  -3.80  -347.767129    2      1      
iter:  15  10:30:31  -6.19  -4.06  -347.767092    2      1      
iter:  16  10:34:09  -6.41  -4.35  -347.767072    2      1      
iter:  17  10:38:01  -6.52  -4.44  -347.767314    2      1      
iter:  18  10:41:53  -6.83  -4.28  -347.767085    2      1      
iter:  19  10:45:45  -7.22  -4.42  -347.767061    2      1      
iter:  20  10:49:31  -7.16  -4.41  -347.767126    2      1      
iter:  21  10:53:01  -7.06  -4.48  -347.767070    2      1      
iter:  22  10:56:24  -7.19  -4.96  -347.767066    2      1      
iter:  23  10:59:48  -7.81  -4.78  -347.767075    2      1      

Converged after 23 iterations.

Dipole moment: (-55.304215, -37.797872, 0.253245) |e|*Ang

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

Kinetic:        +35.175930
Potential:     -243.963635
External:        +0.000000
XC:            -159.824538
Entropy (-ST):   -2.090654
Local:          +21.890495
--------------------------
Free energy:   -348.812402
Extrapolated:  -347.767075

Fermi level: -6.64572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.69633    0.13864
  0   343     -6.67863    0.12923
  0   344     -6.66061    0.11936
  0   345     -6.62877    0.10172

  1   342     -6.65503    0.23255
  1   343     -6.63497    0.21029
  1   344     -6.61536    0.18875
  1   345     -6.60938    0.18228



Forces in eV/Ang:
  0 O    -0.00016   -0.01942    0.89877
  1 Pd    0.00069   -0.00690   -0.14331
  2 Pd    0.00050    0.03797    0.34181
  3 O    -1.44261    0.00000   -0.73137
  4 O     1.44307    0.00003   -0.73134
  5 O    -0.00186   -0.03641   -1.17613
  6 O    -0.00080    0.00090    1.08388
  7 Pd   -0.00037    0.01745    0.27478
  8 Pd   -0.00186    0.08490    0.58325
  9 O    -1.17897    0.00306    0.07371
 10 O     1.17976    0.00362    0.07359
 11 O    -0.00999   -0.02351   -0.47100
 12 O     0.00190   -0.18101   -0.12014
 13 Pd   -0.01010    0.12741   -0.12492
 14 Pd   -0.00832   -0.00502   -0.00193
 15 O    -0.02387    0.02120    0.00893
 16 O     0.02434    0.02738    0.01456
 17 O    -0.00738    0.02151   -0.41161
 18 O    -0.02277    0.00860   -0.02311
 19 Pd    0.00546   -0.07754    0.02926
 20 Pd   -0.01767   -0.33064    0.15962
 21 O     0.02300    0.01917   -0.14524
 22 O    -0.00139    0.03632   -0.12666
 23 O     0.01364    0.03175    0.06381
 24 O     0.00045    0.00295    0.87275
 25 Pd    0.00039   -0.02323   -0.14876
 26 Pd    0.00012    0.00059    0.34544
 27 O    -1.45042    0.01345   -0.73101
 28 O     1.45040    0.01368   -0.72977
 29 O    -0.00166    0.00273   -1.18847
 30 O     0.00020   -0.00037    1.13434
 31 Pd    0.00876   -0.03152    0.26732
 32 Pd   -0.00389   -0.01125    0.42126
 33 O    -1.19301   -0.02170    0.06357
 34 O     1.19260   -0.01941    0.05623
 35 O    -0.00529    0.01689   -0.49634
 36 O     0.01887    0.05661    0.20876
 37 Pd    0.02393   -0.02942   -0.13647
 38 Pd    0.00707   -0.00815    0.02139
 39 O     0.01553    0.03596    0.01849
 40 O    -0.04449   -0.00885    0.01827
 41 O    -0.00577    0.01332   -0.18304
 42 O    -0.00658   -0.00777   -0.00916
 43 Pd    0.10633    0.00040   -0.14000
 44 Pd   -0.24033    0.19256    0.14572
 45 O    -0.06189    0.08366    0.43365
 46 O     0.02496    0.06395    0.35716
 47 O     0.05883   -0.09026    0.25879
 48 O    -0.00083    0.01711    0.89265
 49 Pd    0.00059    0.02911   -0.14424
 50 Pd    0.00021   -0.03817    0.33988
 51 O    -1.45260   -0.01353   -0.73024
 52 O     1.45253   -0.01379   -0.72979
 53 O    -0.00125    0.03601   -1.18547
 54 O     0.00035   -0.00174    1.09177
 55 Pd   -0.00139    0.01747    0.25211
 56 Pd   -0.00191   -0.07886    0.45008
 57 O    -1.20140    0.01599    0.06740
 58 O     1.20247    0.01324    0.06824
 59 O    -0.00804   -0.00457   -0.44740
 60 O    -0.00043    0.13545   -0.11055
 61 Pd    0.02080   -0.08426   -0.12242
 62 Pd   -0.01017   -0.01896   -0.00226
 63 O     0.00587   -0.00941    0.00064
 64 O    -0.00358    0.00215    0.00677
 65 O    -0.00185   -0.01276    0.00750
 66 O    -0.01059    0.03334   -0.02984
 67 Pd    0.10342    0.06544    0.01206
 68 Pd    0.00892   -0.00062    0.09383
 69 O    -0.02034   -0.24178    0.19484
 70 O     0.01569   -0.21021    0.12191
 71 O     0.00821    0.01137    0.01097
 72 N     0.50765   -1.11700    0.11353
 73 N    -1.49552    4.81471    0.90157
 74 O     0.81989   -3.07440   -0.86535
 75 H     0.19422   -0.24150   -0.62742

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd        O             
            O   OPd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O   O Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.288404    1.082643   23.678418    ( 0.0000,  0.0000,  0.0000)
  73 N      3.418895    1.884548   24.483622    ( 0.0000,  0.0000,  0.0000)
  74 O      3.271432    3.039795   25.026715    ( 0.0000,  0.0000,  0.0000)
  75 H      2.493798    4.679188   23.871283    ( 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  11:08:40  -2.44   +inf  -348.006558    4      1      
iter:   2  11:12:45  -2.47  -2.39  -354.924832    3      1      
iter:   3  11:16:38  -2.87  -1.67  -347.844082    3      1      
iter:   4  11:20:32  -3.49  -2.67  -347.841703    4      1      
iter:   5  11:24:02  -3.85  -2.62  -347.782719    3      1      
iter:   6  11:27:31  -4.41  -3.31  -347.785157    3      1      
iter:   7  11:31:06  -4.49  -3.07  -347.775313    3      1      
iter:   8  11:35:12  -4.56  -3.35  -347.774465    3      1      
iter:   9  11:39:17  -4.67  -3.57  -347.772507    3      1      
iter:  10  11:43:23  -5.01  -3.69  -347.771934    3      1      
iter:  11  11:47:16  -5.46  -3.77  -347.771987    3      1      
iter:  12  11:51:01  -6.00  -3.98  -347.772118    2      1      
iter:  13  11:54:31  -5.95  -4.02  -347.771644    2      1      
iter:  14  11:58:00  -5.82  -3.93  -347.771981    3      1      
iter:  15  12:01:30  -6.09  -4.02  -347.771902    2      1      
iter:  16  12:05:14  -6.26  -4.29  -347.771954    2      1      
iter:  17  12:09:18  -6.47  -4.36  -347.772015    2      1      
iter:  18  12:13:24  -6.60  -4.47  -347.771957    2      1      
iter:  19  12:17:30  -7.24  -4.31  -347.771885    2      1      
iter:  20  12:21:22  -7.09  -4.44  -347.771992    2      1      
iter:  21  12:25:09  -6.87  -4.54  -347.771912    2      1      
iter:  22  12:28:35  -7.24  -5.01  -347.771930    2      1      
iter:  23  12:31:58  -7.82  -5.11  -347.771929    2      1      

Converged after 23 iterations.

Dipole moment: (-55.302951, -37.838365, 0.245719) |e|*Ang

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

Kinetic:        +33.746343
Potential:     -242.860697
External:        +0.000000
XC:            -159.499858
Entropy (-ST):   -2.090679
Local:          +21.887623
--------------------------
Free energy:   -348.817268
Extrapolated:  -347.771929

Fermi level: -6.65193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.70255    0.13865
  0   343     -6.68425    0.12891
  0   344     -6.66646    0.11917
  0   345     -6.63599    0.10228

  1   342     -6.66120    0.23253
  1   343     -6.64112    0.21023
  1   344     -6.62149    0.18866
  1   345     -6.61550    0.18219



Forces in eV/Ang:
  0 O    -0.00017   -0.01945    0.89907
  1 Pd    0.00071   -0.00687   -0.14352
  2 Pd    0.00050    0.03800    0.34200
  3 O    -1.44249    0.00010   -0.73129
  4 O     1.44295    0.00013   -0.73128
  5 O    -0.00191   -0.03640   -1.17565
  6 O    -0.00079    0.00096    1.08422
  7 Pd   -0.00041    0.01756    0.27498
  8 Pd   -0.00185    0.08496    0.58227
  9 O    -1.17898    0.00315    0.07376
 10 O     1.17977    0.00372    0.07361
 11 O    -0.00998   -0.02343   -0.47118
 12 O     0.00196   -0.18032   -0.11784
 13 Pd   -0.01019    0.12835   -0.12511
 14 Pd   -0.00831   -0.00488   -0.00186
 15 O    -0.02383    0.02126    0.00918
 16 O     0.02429    0.02744    0.01461
 17 O    -0.00762    0.02268   -0.41904
 18 O    -0.02244    0.00889   -0.02323
 19 Pd    0.00220   -0.07531    0.03185
 20 Pd   -0.01342   -0.33223    0.15457
 21 O     0.02295    0.01924   -0.15243
 22 O     0.00347    0.04381   -0.11804
 23 O     0.01561    0.03104    0.05923
 24 O     0.00045    0.00288    0.87300
 25 Pd    0.00042   -0.02297   -0.14892
 26 Pd    0.00011    0.00052    0.34563
 27 O    -1.45033    0.01341   -0.73088
 28 O     1.45030    0.01363   -0.72965
 29 O    -0.00168    0.00260   -1.18894
 30 O     0.00021   -0.00045    1.13479
 31 Pd    0.00873   -0.03162    0.26758
 32 Pd   -0.00398   -0.01087    0.42225
 33 O    -1.19291   -0.02171    0.06355
 34 O     1.19251   -0.01939    0.05620
 35 O    -0.00531    0.01679   -0.49638
 36 O     0.01903    0.05770    0.20697
 37 Pd    0.02400   -0.02988   -0.13623
 38 Pd    0.00717   -0.00818    0.02198
 39 O     0.01537    0.03592    0.01840
 40 O    -0.04424   -0.00894    0.01821
 41 O    -0.00588    0.01045   -0.18851
 42 O    -0.00621   -0.00769   -0.00989
 43 Pd    0.10545   -0.00031   -0.13723
 44 Pd   -0.24731    0.20112    0.17844
 45 O    -0.06258    0.08161    0.43288
 46 O     0.02903    0.06162    0.35697
 47 O     0.05935   -0.08433    0.25489
 48 O    -0.00083    0.01720    0.89288
 49 Pd    0.00062    0.02883   -0.14445
 50 Pd    0.00021   -0.03813    0.34005
 51 O    -1.45247   -0.01358   -0.73016
 52 O     1.45240   -0.01384   -0.72971
 53 O    -0.00130    0.03611   -1.18522
 54 O     0.00036   -0.00170    1.09227
 55 Pd   -0.00141    0.01739    0.25238
 56 Pd   -0.00191   -0.07919    0.44957
 57 O    -1.20130    0.01590    0.06730
 58 O     1.20235    0.01315    0.06813
 59 O    -0.00804   -0.00449   -0.44753
 60 O    -0.00039    0.13384   -0.10939
 61 Pd    0.02102   -0.08481   -0.12150
 62 Pd   -0.00998   -0.01912   -0.00207
 63 O     0.00537   -0.00943    0.00055
 64 O    -0.00310    0.00210    0.00663
 65 O    -0.00212   -0.01222    0.00619
 66 O    -0.01069    0.03337   -0.03055
 67 Pd    0.10277    0.06226    0.01527
 68 Pd    0.01179   -0.00310    0.09519
 69 O    -0.02060   -0.23963    0.19019
 70 O     0.01378   -0.20616    0.11698
 71 O     0.00867    0.01038    0.00910
 72 N     0.57766   -0.48791    0.71819
 73 N    -1.61259    4.36280    0.41017
 74 O     0.87041   -3.32170   -0.92412
 75 H     0.18709   -0.24384   -0.66530

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd    O   O             
            O    Pd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O   O Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.311654    1.055858   23.687077    ( 0.0000,  0.0000,  0.0000)
  73 N      3.413441    1.893852   24.475150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.246571    3.048996   25.009059    ( 0.0000,  0.0000,  0.0000)
  75 H      2.506181    4.716717   23.865096    ( 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  12:40:13  -2.20   +inf  -348.096525    4      1      
iter:   2  12:44:17  -2.32  -2.34  -357.214459    3      1      
iter:   3  12:48:22  -2.73  -1.61  -347.867635    4      1      
iter:   4  12:52:19  -3.34  -2.72  -347.835738    3      1      
iter:   5  12:56:15  -3.71  -2.80  -347.817455    3      1      
iter:   6  13:00:05  -4.15  -3.13  -347.816722    3      1      
iter:   7  13:03:34  -4.25  -3.03  -347.805416    3      1      
iter:   8  13:07:04  -4.33  -3.38  -347.803460    3      1      
iter:   9  13:10:34  -4.64  -3.69  -347.802973    3      1      
iter:  10  13:14:13  -4.91  -3.59  -347.801719    2      1      
iter:  11  13:18:18  -5.51  -3.66  -347.802631    3      1      
iter:  12  13:22:24  -5.61  -3.77  -347.802260    3      1      
iter:  13  13:26:29  -5.35  -3.97  -347.802394    3      1      
iter:  14  13:30:25  -5.65  -3.61  -347.802050    2      1      
iter:  15  13:34:21  -5.82  -4.03  -347.802031    3      1      
iter:  16  13:38:11  -6.30  -4.29  -347.802166    2      1      
iter:  17  13:41:40  -6.31  -4.35  -347.801995    2      1      
iter:  18  13:45:08  -6.47  -4.19  -347.802167    2      1      
iter:  19  13:48:32  -6.48  -4.33  -347.801998    2      1      
iter:  20  13:52:13  -6.60  -4.07  -347.802046    2      1      
iter:  21  13:56:07  -7.22  -4.50  -347.802009    2      1      
iter:  22  14:00:00  -7.31  -4.94  -347.802021    2      1      
iter:  23  14:03:51  -7.63  -4.89  -347.801954    2      1      

Converged after 23 iterations.

Dipole moment: (-55.301076, -37.891634, 0.247139) |e|*Ang

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

Kinetic:        +32.212803
Potential:     -241.670550
External:        +0.000000
XC:            -159.186262
Entropy (-ST):   -2.090669
Local:          +21.887389
--------------------------
Free energy:   -348.847289
Extrapolated:  -347.801954

Fermi level: -6.65026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.70095    0.13869
  0   343     -6.68199    0.12859
  0   344     -6.66429    0.11890
  0   345     -6.63467    0.10247

  1   342     -6.65943    0.23240
  1   343     -6.63928    0.21004
  1   344     -6.61980    0.18864
  1   345     -6.61388    0.18224



Forces in eV/Ang:
  0 O    -0.00017   -0.01951    0.89946
  1 Pd    0.00074   -0.00688   -0.14287
  2 Pd    0.00050    0.03802    0.34281
  3 O    -1.44233    0.00015   -0.73129
  4 O     1.44280    0.00018   -0.73128
  5 O    -0.00197   -0.03643   -1.17539
  6 O    -0.00079    0.00102    1.08746
  7 Pd   -0.00047    0.01765    0.27651
  8 Pd   -0.00183    0.08511    0.58244
  9 O    -1.17899    0.00316    0.07428
 10 O     1.17979    0.00374    0.07409
 11 O    -0.00997   -0.02334   -0.47081
 12 O     0.00206   -0.17930   -0.11547
 13 Pd   -0.01025    0.12781   -0.12456
 14 Pd   -0.00827   -0.00477   -0.00166
 15 O    -0.02370    0.02132    0.00981
 16 O     0.02413    0.02750    0.01492
 17 O    -0.00793    0.02428   -0.42213
 18 O    -0.02196    0.00897   -0.02384
 19 Pd   -0.00182   -0.07313    0.03363
 20 Pd   -0.00783   -0.33500    0.14659
 21 O     0.02373    0.01716   -0.16343
 22 O     0.00885    0.05104   -0.10859
 23 O     0.01817    0.03132    0.05554
 24 O     0.00045    0.00287    0.87335
 25 Pd    0.00047   -0.02262   -0.14820
 26 Pd    0.00009    0.00047    0.34649
 27 O    -1.45021    0.01341   -0.73075
 28 O     1.45018    0.01363   -0.72955
 29 O    -0.00172    0.00254   -1.18967
 30 O     0.00021   -0.00048    1.13801
 31 Pd    0.00870   -0.03170    0.26906
 32 Pd   -0.00410   -0.01059    0.42433
 33 O    -1.19285   -0.02168    0.06400
 34 O     1.19246   -0.01933    0.05666
 35 O    -0.00533    0.01674   -0.49599
 36 O     0.01927    0.05833    0.20509
 37 Pd    0.02403   -0.02923   -0.13478
 38 Pd    0.00729   -0.00820    0.02280
 39 O     0.01514    0.03591    0.01865
 40 O    -0.04392   -0.00900    0.01841
 41 O    -0.00609    0.00771   -0.19404
 42 O    -0.00578   -0.00762   -0.01079
 43 Pd    0.10396   -0.00064   -0.13522
 44 Pd   -0.25375    0.21039    0.21456
 45 O    -0.06359    0.08026    0.43202
 46 O     0.03366    0.05970    0.35731
 47 O     0.05873   -0.07880    0.25016
 48 O    -0.00084    0.01726    0.89325
 49 Pd    0.00066    0.02852   -0.14379
 50 Pd    0.00021   -0.03809    0.34090
 51 O    -1.45232   -0.01365   -0.73010
 52 O     1.45224   -0.01389   -0.72965
 53 O    -0.00135    0.03619   -1.18514
 54 O     0.00036   -0.00172    1.09554
 55 Pd   -0.00143    0.01735    0.25392
 56 Pd   -0.00191   -0.07954    0.45007
 57 O    -1.20120    0.01583    0.06768
 58 O     1.20224    0.01307    0.06851
 59 O    -0.00804   -0.00445   -0.44719
 60 O    -0.00036    0.13249   -0.10781
 61 Pd    0.02119   -0.08543   -0.11962
 62 Pd   -0.00975   -0.01925   -0.00175
 63 O     0.00489   -0.00947    0.00078
 64 O    -0.00264    0.00203    0.00671
 65 O    -0.00250   -0.01159    0.00508
 66 O    -0.01063    0.03369   -0.03139
 67 Pd    0.10146    0.05870    0.01798
 68 Pd    0.01489   -0.00669    0.09444
 69 O    -0.02089   -0.23701    0.18488
 70 O     0.01190   -0.20155    0.11126
 71 O     0.00925    0.00903    0.00724
 72 N     0.62274    0.51425    1.52834
 73 N    -1.63937    3.46123   -0.27996
 74 O     0.94978   -3.38491   -0.96095
 75 H     0.17654   -0.23688   -0.71188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd    O   O             
            O    Pd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.338189    1.031190   23.698324    ( 0.0000,  0.0000,  0.0000)
  73 N      3.406590    1.907759   24.458675    ( 0.0000,  0.0000,  0.0000)
  74 O      3.222018    3.053301   24.985580    ( 0.0000,  0.0000,  0.0000)
  75 H      2.524569    4.751844   23.859809    ( 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  14:12:07  -2.11   +inf  -347.980820    3      1      
iter:   2  14:15:32  -2.50  -2.50  -352.875884    4      1      
iter:   3  14:18:56  -2.92  -1.73  -347.899446    4      1      
iter:   4  14:22:20  -3.34  -2.78  -347.877963    3      1      
iter:   5  14:26:12  -3.65  -3.13  -347.866344    3      1      
iter:   6  14:30:09  -3.88  -3.23  -347.863589    3      1      
iter:   7  14:34:05  -4.31  -3.57  -347.863731    2      1      
iter:   8  14:38:02  -4.73  -3.56  -347.863606    2      1      
iter:   9  14:41:51  -5.12  -3.59  -347.863028    2      1      
iter:  10  14:45:40  -5.13  -3.84  -347.863324    3      1      
iter:  11  14:49:18  -4.91  -3.80  -347.862258    3      1      
iter:  12  14:52:42  -5.13  -3.78  -347.862578    3      1      
iter:  13  14:56:07  -5.57  -4.27  -347.862624    2      1      
iter:  14  14:59:31  -6.23  -3.90  -347.862448    2      1      
iter:  15  15:02:55  -6.38  -4.23  -347.862486    2      1      
iter:  16  15:06:20  -6.38  -4.28  -347.862664    2      1      
iter:  17  15:09:44  -6.85  -4.27  -347.862436    2      1      
iter:  18  15:13:09  -6.80  -4.49  -347.862591    2      1      
iter:  19  15:16:33  -7.48  -4.50  -347.862537    2      1      

Converged after 19 iterations.

Dipole moment: (-55.298161, -37.949793, 0.261502) |e|*Ang

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

Kinetic:        +31.579682
Potential:     -241.168011
External:        +0.000000
XC:            -159.116573
Entropy (-ST):   -2.090422
Local:          +21.887576
--------------------------
Free energy:   -348.907748
Extrapolated:  -347.862537

Fermi level: -6.63900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.68968    0.13868
  0   343     -6.67088    0.12867
  0   344     -6.65280    0.11876
  0   345     -6.62402    0.10280

  1   342     -6.64830    0.23254
  1   343     -6.62815    0.21017
  1   344     -6.60815    0.18821
  1   345     -6.60235    0.18195



Forces in eV/Ang:
  0 O    -0.00018   -0.01949    0.89907
  1 Pd    0.00080   -0.00712   -0.14416
  2 Pd    0.00049    0.03812    0.34285
  3 O    -1.44246    0.00006   -0.73137
  4 O     1.44294    0.00008   -0.73136
  5 O    -0.00206   -0.03648   -1.17459
  6 O    -0.00077    0.00114    1.08223
  7 Pd   -0.00055    0.01759    0.27346
  8 Pd   -0.00185    0.08571    0.57901
  9 O    -1.17888    0.00304    0.07372
 10 O     1.17969    0.00363    0.07349
 11 O    -0.01001   -0.02317   -0.47162
 12 O     0.00225   -0.17768   -0.11454
 13 Pd   -0.01023    0.12495   -0.12652
 14 Pd   -0.00817   -0.00492   -0.00354
 15 O    -0.02331    0.02119    0.00935
 16 O     0.02370    0.02737    0.01445
 17 O    -0.00854    0.02598   -0.42256
 18 O    -0.02133    0.00910   -0.02348
 19 Pd   -0.00550   -0.07141    0.03639
 20 Pd   -0.00295   -0.34038    0.12688
 21 O     0.02509    0.01575   -0.17070
 22 O     0.01402    0.05968   -0.09294
 23 O     0.02064    0.03215    0.05780
 24 O     0.00045    0.00290    0.87303
 25 Pd    0.00054   -0.02191   -0.14934
 26 Pd    0.00007    0.00054    0.34673
 27 O    -1.45040    0.01357   -0.73070
 28 O     1.45037    0.01379   -0.72952
 29 O    -0.00176    0.00252   -1.19019
 30 O     0.00024   -0.00036    1.13224
 31 Pd    0.00863   -0.03164    0.26603
 32 Pd   -0.00425   -0.01037    0.42286
 33 O    -1.19260   -0.02136    0.06323
 34 O     1.19226   -0.01899    0.05588
 35 O    -0.00538    0.01682   -0.49686
 36 O     0.01956    0.05886    0.20052
 37 Pd    0.02410   -0.02657   -0.13475
 38 Pd    0.00743   -0.00792    0.02173
 39 O     0.01494    0.03609    0.01744
 40 O    -0.04358   -0.00879    0.01723
 41 O    -0.00680    0.00569   -0.20611
 42 O    -0.00513   -0.00764   -0.01095
 43 Pd    0.10167    0.00007   -0.13235
 44 Pd   -0.25951    0.22036    0.25869
 45 O    -0.06419    0.07812    0.43499
 46 O     0.03851    0.05694    0.36252
 47 O     0.05453   -0.07452    0.24559
 48 O    -0.00084    0.01721    0.89294
 49 Pd    0.00071    0.02803   -0.14490
 50 Pd    0.00020   -0.03827    0.34108
 51 O    -1.45255   -0.01372   -0.73001
 52 O     1.45246   -0.01396   -0.72957
 53 O    -0.00145    0.03624   -1.18461
 54 O     0.00039   -0.00195    1.09020
 55 Pd   -0.00144    0.01729    0.25077
 56 Pd   -0.00192   -0.08031    0.44691
 57 O    -1.20091    0.01563    0.06690
 58 O     1.20194    0.01286    0.06773
 59 O    -0.00803   -0.00466   -0.44825
 60 O    -0.00023    0.13045   -0.10725
 61 Pd    0.02141   -0.08567   -0.11947
 62 Pd   -0.00962   -0.01940   -0.00320
 63 O     0.00453   -0.00947   -0.00024
 64 O    -0.00228    0.00194    0.00582
 65 O    -0.00252   -0.01154   -0.00009
 66 O    -0.01081    0.03404   -0.03104
 67 Pd    0.09924    0.05433    0.02215
 68 Pd    0.01715   -0.01077    0.09460
 69 O    -0.01925   -0.23328    0.18201
 70 O     0.00840   -0.19584    0.10702
 71 O     0.00996    0.00839    0.00809
 72 N     0.54356    1.25107    1.89537
 73 N    -1.63528    2.52146   -0.69065
 74 O     0.94813   -3.23353   -0.90307
 75 H     0.16730   -0.21717   -0.76862

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.365840    1.010428   23.711000    ( 0.0000,  0.0000,  0.0000)
  73 N      3.396515    1.929428   24.433363    ( 0.0000,  0.0000,  0.0000)
  74 O      3.198725    3.050573   24.954886    ( 0.0000,  0.0000,  0.0000)
  75 H      2.551537    4.781118   23.855838    ( 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  15:33:50  -1.96   +inf  -348.503075    4      1      
iter:   2  15:37:48  -2.01  -2.18  -365.506876    36     1      
iter:   3  15:41:38  -2.45  -1.48  -348.382024    34     1      
iter:   4  15:45:28  -2.82  -2.25  -348.020991    4      1      
iter:   5  15:48:53  -3.35  -2.83  -347.989219    3      1      
iter:   6  15:52:17  -3.63  -3.03  -347.980871    3      1      
iter:   7  15:55:41  -4.25  -3.00  -347.973170    3      1      
iter:   8  15:59:06  -4.31  -3.34  -347.971657    2      1      
iter:   9  16:02:30  -4.57  -3.47  -347.971038    3      1      
iter:  10  16:06:26  -4.86  -3.41  -347.971548    2      1      
iter:  11  16:10:23  -4.96  -3.32  -347.969806    3      1      
iter:  12  16:14:19  -4.79  -3.43  -347.971773    3      1      
iter:  13  16:18:15  -4.89  -3.42  -347.968637    3      1      
iter:  14  16:22:06  -5.24  -3.63  -347.968755    2      1      
iter:  15  16:25:55  -5.49  -3.92  -347.968607    2      1      
iter:  16  16:29:45  -5.60  -4.05  -347.968838    2      1      
iter:  17  16:33:25  -5.87  -3.78  -347.968461    3      1      
iter:  18  16:36:49  -6.20  -4.02  -347.968783    3      1      
iter:  19  16:40:14  -6.59  -4.11  -347.968493    2      1      
iter:  20  16:43:42  -6.77  -4.08  -347.968534    2      1      
iter:  21  16:47:39  -6.43  -4.20  -347.968462    2      1      
iter:  22  16:51:32  -6.28  -4.41  -347.968496    2      1      
iter:  23  16:55:18  -6.57  -4.28  -347.968405    2      1      
iter:  24  16:59:04  -7.19  -4.34  -347.968556    2      1      
iter:  25  17:02:47  -7.40  -4.54  -347.968409    2      1      

Converged after 25 iterations.

Dipole moment: (-55.295986, -37.998240, 0.288558) |e|*Ang

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

Kinetic:        +31.880743
Potential:     -241.364062
External:        +0.000000
XC:            -159.327943
Entropy (-ST):   -2.090408
Local:          +21.888057
--------------------------
Free energy:   -349.013613
Extrapolated:  -347.968409

Fermi level: -6.61515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.66593    0.13873
  0   343     -6.64611    0.12818
  0   344     -6.62803    0.11825
  0   345     -6.59905    0.10219

  1   342     -6.62428    0.23236
  1   343     -6.60400    0.20984
  1   344     -6.58449    0.18842
  1   345     -6.57877    0.18224



Forces in eV/Ang:
  0 O    -0.00019   -0.01947    0.89774
  1 Pd    0.00086   -0.00678   -0.14443
  2 Pd    0.00048    0.03837    0.34296
  3 O    -1.44166    0.00041   -0.73308
  4 O     1.44212    0.00041   -0.73308
  5 O    -0.00213   -0.03663   -1.17544
  6 O    -0.00078    0.00142    1.09372
  7 Pd   -0.00066    0.01806    0.27805
  8 Pd   -0.00188    0.08693    0.58163
  9 O    -1.17896    0.00344    0.07459
 10 O     1.17978    0.00403    0.07432
 11 O    -0.00998   -0.02285   -0.47078
 12 O     0.00260   -0.17495   -0.11241
 13 Pd   -0.01023    0.12035   -0.12392
 14 Pd   -0.00789   -0.00450   -0.00284
 15 O    -0.02243    0.02164    0.00971
 16 O     0.02280    0.02770    0.01437
 17 O    -0.00949    0.02907   -0.40511
 18 O    -0.02051    0.00858   -0.02526
 19 Pd   -0.01030   -0.06984    0.04190
 20 Pd    0.00514   -0.34689    0.09464
 21 O     0.02246    0.01465   -0.17199
 22 O     0.02244    0.06577   -0.07764
 23 O     0.02196    0.03444    0.06451
 24 O     0.00044    0.00278    0.87154
 25 Pd    0.00061   -0.02157   -0.14951
 26 Pd    0.00005    0.00009    0.34679
 27 O    -1.44966    0.01347   -0.73211
 28 O     1.44964    0.01368   -0.73098
 29 O    -0.00178    0.00262   -1.19222
 30 O     0.00021   -0.00074    1.14391
 31 Pd    0.00854   -0.03192    0.27076
 32 Pd   -0.00439   -0.01128    0.42812
 33 O    -1.19271   -0.02146    0.06404
 34 O     1.19236   -0.01907    0.05671
 35 O    -0.00535    0.01637   -0.49611
 36 O     0.01983    0.05687    0.19822
 37 Pd    0.02410   -0.02249   -0.12936
 38 Pd    0.00736   -0.00832    0.02375
 39 O     0.01425    0.03591    0.01772
 40 O    -0.04285   -0.00892    0.01771
 41 O    -0.00781    0.00280   -0.21127
 42 O    -0.00532   -0.00742   -0.01377
 43 Pd    0.09699    0.00062   -0.12810
 44 Pd   -0.26187    0.22698    0.31313
 45 O    -0.06685    0.07618    0.44463
 46 O     0.04461    0.05403    0.37104
 47 O     0.04949   -0.07437    0.24251
 48 O    -0.00085    0.01734    0.89135
 49 Pd    0.00077    0.02734   -0.14524
 50 Pd    0.00019   -0.03808    0.34110
 51 O    -1.45171   -0.01396   -0.73166
 52 O     1.45161   -0.01419   -0.73123
 53 O    -0.00150    0.03631   -1.18548
 54 O     0.00040   -0.00182    1.10230
 55 Pd   -0.00148    0.01709    0.25546
 56 Pd   -0.00191   -0.08066    0.44982
 57 O    -1.20079    0.01530    0.06775
 58 O     1.20177    0.01252    0.06857
 59 O    -0.00812   -0.00450   -0.44712
 60 O    -0.00013    0.12959   -0.10588
 61 Pd    0.02149   -0.08598   -0.11445
 62 Pd   -0.00922   -0.01946   -0.00203
 63 O     0.00400   -0.00966    0.00012
 64 O    -0.00169    0.00177    0.00591
 65 O    -0.00318   -0.01113    0.00115
 66 O    -0.00925    0.03483   -0.03355
 67 Pd    0.09501    0.04978    0.02711
 68 Pd    0.01943   -0.01348    0.09829
 69 O    -0.02011   -0.22953    0.18012
 70 O     0.00877   -0.18974    0.10353
 71 O     0.00965    0.01061    0.01326
 72 N     0.51659    1.92534    2.19885
 73 N    -1.48341    1.14384   -1.10301
 74 O     0.87522   -2.61245   -0.65945
 75 H     0.14997   -0.17406   -0.84041

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.394274    0.997103   23.725032    ( 0.0000,  0.0000,  0.0000)
  73 N      3.384382    1.949603   24.406215    ( 0.0000,  0.0000,  0.0000)
  74 O      3.180459    3.043078   24.921009    ( 0.0000,  0.0000,  0.0000)
  75 H      2.582578    4.805623   23.849842    ( 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  17:10:53  -1.96   +inf  -348.434516    36     1      
iter:   2  17:14:18  -2.40  -2.34  -349.401999    37     1      
iter:   3  17:17:43  -2.77  -2.02  -348.819302    35     1      
iter:   4  17:21:08  -3.10  -2.10  -348.200382    3      1      
iter:   5  17:24:45  -3.44  -2.56  -348.128871    3      1      
iter:   6  17:28:42  -3.71  -2.75  -348.090029    3      1      
iter:   7  17:32:38  -4.00  -3.06  -348.085791    3      1      
iter:   8  17:36:35  -4.21  -3.08  -348.079122    3      1      
iter:   9  17:40:32  -4.51  -3.40  -348.075866    3      1      
iter:  10  17:44:23  -4.74  -3.34  -348.077725    3      1      
iter:  11  17:48:13  -4.64  -3.29  -348.074863    3      1      
iter:  12  17:51:41  -4.72  -3.67  -348.074202    3      1      
iter:  13  17:55:06  -4.90  -3.92  -348.074134    3      1      
iter:  14  17:58:31  -5.31  -3.94  -348.074438    2      1      
iter:  15  18:01:55  -5.87  -3.74  -348.073585    3      1      
iter:  16  18:05:19  -5.87  -3.68  -348.074158    3      1      
iter:  17  18:09:07  -5.94  -4.00  -348.073935    2      1      
iter:  18  18:13:05  -5.73  -4.13  -348.073767    2      1      
iter:  19  18:17:01  -6.03  -4.09  -348.073755    2      1      
iter:  20  18:20:59  -6.74  -4.50  -348.073781    2      1      
iter:  21  18:24:57  -6.76  -4.38  -348.073542    2      1      
iter:  22  18:28:50  -7.13  -4.34  -348.073794    2      1      
iter:  23  18:32:38  -7.13  -4.52  -348.073717    2      1      
iter:  24  18:36:19  -7.07  -4.66  -348.073681    2      1      
iter:  25  18:39:53  -7.35  -4.80  -348.073706    2      1      
iter:  26  18:43:11  -7.75  -4.54  -348.073717    2      1      

Converged after 26 iterations.

Dipole moment: (-55.293416, -38.026493, 0.316886) |e|*Ang

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

Kinetic:        +33.512288
Potential:     -242.616615
External:        +0.000000
XC:            -159.814353
Entropy (-ST):   -2.089903
Local:          +21.889914
--------------------------
Free energy:   -349.118668
Extrapolated:  -348.073717

Fermi level: -6.59247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -6.64311    0.13866
  0   343     -6.62381    0.12838
  0   344     -6.60501    0.11807
  0   345     -6.57649    0.10226

  1   342     -6.60184    0.23262
  1   343     -6.58150    0.21005
  1   344     -6.56130    0.18787
  1   345     -6.55572    0.18184



Forces in eV/Ang:
  0 O    -0.00019   -0.01961    0.89802
  1 Pd    0.00092   -0.00732   -0.14563
  2 Pd    0.00047    0.03806    0.34265
  3 O    -1.44220    0.00008   -0.73224
  4 O     1.44266    0.00007   -0.73224
  5 O    -0.00220   -0.03688   -1.17408
  6 O    -0.00075    0.00121    1.08579
  7 Pd   -0.00079    0.01764    0.27512
  8 Pd   -0.00191    0.08759    0.57819
  9 O    -1.17897    0.00301    0.07425
 10 O     1.17979    0.00360    0.07395
 11 O    -0.01008   -0.02309   -0.47088
 12 O     0.00272   -0.17212   -0.11071
 13 Pd   -0.01031    0.11477   -0.12321
 14 Pd   -0.00744   -0.00519   -0.00303
 15 O    -0.02180    0.02128    0.00968
 16 O     0.02215    0.02729    0.01440
 17 O    -0.01112    0.03137   -0.39249
 18 O    -0.01933    0.00855   -0.02337
 19 Pd   -0.01409   -0.07075    0.04219
 20 Pd    0.01338   -0.35859    0.06086
 21 O     0.02406    0.01179   -0.17798
 22 O     0.02495    0.06985   -0.06847
 23 O     0.02387    0.03592    0.06574
 24 O     0.00044    0.00297    0.87181
 25 Pd    0.00068   -0.02096   -0.15061
 26 Pd    0.00003    0.00048    0.34665
 27 O    -1.45014    0.01359   -0.73136
 28 O     1.45013    0.01380   -0.73029
 29 O    -0.00182    0.00272   -1.19268
 30 O     0.00021   -0.00038    1.13555
 31 Pd    0.00840   -0.03191    0.26765
 32 Pd   -0.00452   -0.01116    0.42659
 33 O    -1.19252   -0.02115    0.06345
 34 O     1.19224   -0.01877    0.05610
 35 O    -0.00542    0.01681   -0.49625
 36 O     0.02006    0.05700    0.19292
 37 Pd    0.02393   -0.01787   -0.12553
 38 Pd    0.00756   -0.00785    0.02433
 39 O     0.01388    0.03626    0.01766
 40 O    -0.04228   -0.00851    0.01742
 41 O    -0.00775    0.00166   -0.22426
 42 O    -0.00426   -0.00804   -0.01245
 43 Pd    0.09234    0.00371   -0.12865
 44 Pd   -0.26402    0.23666    0.36998
 45 O    -0.06742    0.07575    0.44451
 46 O     0.04797    0.05365    0.37413
 47 O     0.04124   -0.07175    0.23055
 48 O    -0.00085    0.01732    0.89185
 49 Pd    0.00081    0.02721   -0.14625
 50 Pd    0.00017   -0.03814    0.34106
 51 O    -1.45233   -0.01376   -0.73069
 52 O     1.45222   -0.01396   -0.73025
 53 O    -0.00158    0.03647   -1.18464
 54 O     0.00045   -0.00197    1.09349
 55 Pd   -0.00152    0.01751    0.25243
 56 Pd   -0.00190   -0.08150    0.44672
 57 O    -1.20058    0.01542    0.06722
 58 O     1.20154    0.01265    0.06804
 59 O    -0.00812   -0.00469   -0.44754
 60 O    -0.00005    0.12624   -0.10455
 61 Pd    0.02145   -0.08531   -0.11155
 62 Pd   -0.00887   -0.01932   -0.00214
 63 O     0.00352   -0.00946   -0.00040
 64 O    -0.00115    0.00190    0.00546
 65 O    -0.00345   -0.01202    0.00071
 66 O    -0.00932    0.03600   -0.03117
 67 Pd    0.09075    0.04516    0.03120
 68 Pd    0.02072   -0.01404    0.10247
 69 O    -0.01806   -0.22593    0.17352
 70 O     0.00578   -0.18573    0.09666
 71 O     0.00992    0.01032    0.01260
 72 N     0.39357    2.19430    2.09058
 73 N    -1.16136   -0.10396   -1.47071
 74 O     0.72083   -1.66155   -0.26887
 75 H     0.14015   -0.12809   -0.91618

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   HO                
                 N  Pd            
          OPd   N     O           
        O   O     Pd              
         Pd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        PdO       O Pd            
          OPd  Pd   O O           
        O   O     Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        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      3.416980    0.994554   23.740253    ( 0.0000,  0.0000,  0.0000)
  73 N      3.372626    1.971202   24.375758    ( 0.0000,  0.0000,  0.0000)
  74 O      3.172113    3.032987   24.885074    ( 0.0000,  0.0000,  0.0000)
  75 H      2.619360    4.819401   23.842272    ( 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  18:50:50  -1.96   +inf  -350.417497    36     1      
iter:   2  18:54:19  -1.45  -1.89  -407.525735    38     1      
iter:   3  18:58:15  -1.90  -1.22  -350.225619    36     1      
iter:   4  19:02:12  -2.44  -1.89  -348.638804    36     1      
iter:   5  19:06:10  -3.16  -2.25  -348.307335    4      1      
iter:   6  19:10:07  -3.42  -2.61  -348.229649    3      1      
iter:   7  19:14:04  -3.48  -2.90  -348.257294    3      1      
iter:   8  19:17:53  -3.81  -2.56  -348.194608    2      1      
iter:   9  19:21:43  -4.07  -2.84  -348.174443    3      1      
iter:  10  19:25:28  -4.09  -3.19  -348.177352    2      1      
iter:  11  19:28:52  -4.27  -2.98  -348.164114    3      1      
iter:  12  19:32:16  -4.51  -3.24  -348.161145    3      1      
iter:  13  19:35:52  -4.96  -3.51  -348.162180    3      1      
iter:  14  19:39:16  -4.65  -3.29  -348.158940    3      1      
iter:  15  19:42:53  -4.73  -3.75  -348.158869    3      1      
iter:  16  19:46:50  -4.96  -3.78  -348.158861    3      1      
iter:  17  19:50:47  -5.50  -3.88  -348.158423    3      1      
iter:  18  19:54:44  -5.56  -3.80  -348.159069    3      1      
iter:  19  19:58:40  -5.62  -3.84  -348.161813    3      1      
iter:  20  20:02:37  -5.67  -3.26  -348.158446    2      1      
