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

User:   hao@node051.cluster
Date:   Sun Jan 16 17:51:09 2022
Arch:   x86_64
Pid:    8542
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

Reference energy: -3396733.465800

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: 96.20 MiB
  Calculator: 905.37 MiB
    Density: 21.84 MiB
      Arrays: 4.49 MiB
      Localized functions: 15.66 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: 879.46 MiB
      Arrays psit_nG: 705.52 MiB
      Eigensolver: 169.34 MiB
      Projections: 2.18 MiB
      Projectors: 2.42 MiB

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

Number of atoms: 75
Number of atomic orbitals: 492
Number of bands in calculation: 417
Bands to converge: occupied states only
Number of valence electrons: 688

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.093473    3.044273   25.929105    ( 0.0000,  0.0000,  0.0000)
  73 N      3.254545    2.375706   25.067370    ( 0.0000,  0.0000,  0.0000)
  74 O      3.338000    4.653992   23.001981    ( 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  17:56:05  +0.96   +inf  -613.259527    4      1      
iter:   2  17:59:53  -0.01  -0.94  -523.201261    38     1      
iter:   3  18:03:40  +0.76  -1.01  -1057.596238    38     1      
iter:   4  18:07:30  -0.01  -0.84  -451.535888    38     1      
iter:   5  18:11:21  -0.09  -1.15  -383.835520    37     1      
iter:   6  18:15:11  -0.71  -1.22  -395.285289    37     1      
iter:   7  18:18:54  -1.18  -1.21  -376.910153    34     1      
iter:   8  18:22:44  -1.20  -1.28  -375.618385    36     1      
iter:   9  18:26:34  -1.60  -1.33  -356.248827    3      1      
iter:  10  18:30:17  -2.01  -1.41  -355.716531    4      1      
iter:  11  18:34:08  -2.12  -1.43  -352.833129    3      1      
iter:  12  18:37:58  -2.27  -1.46  -351.528988    4      1      
iter:  13  18:41:48  -1.87  -1.48  -350.287524    3      1      
iter:  14  18:45:39  -2.19  -1.53  -348.832509    4      1      
iter:  15  18:49:24  -2.52  -1.59  -348.246299    4      1      
iter:  16  18:53:14  -2.06  -1.65  -347.487314    36     1      
iter:  17  18:57:03  -1.96  -1.84  -350.843340    4      1      
iter:  18  19:00:52  -2.10  -1.69  -347.834794    4      1      
iter:  19  19:04:38  -2.15  -1.90  -348.349465    4      1      
iter:  20  19:08:25  -2.44  -1.85  -346.468506    3      1      
iter:  21  19:12:14  -2.88  -2.34  -346.541736    4      1      
iter:  22  19:16:04  -3.11  -2.25  -346.504018    3      1      
iter:  23  19:19:52  -3.48  -2.29  -346.556708    3      1      
iter:  24  19:23:35  -3.29  -2.24  -346.376713    3      1      
iter:  25  19:27:24  -3.38  -2.46  -346.338225    3      1      
iter:  26  19:31:13  -3.49  -2.55  -346.314195    3      1      
iter:  27  19:35:02  -3.39  -2.65  -346.305991    4      1      
iter:  28  19:38:46  -3.44  -2.73  -346.292211    4      1      
iter:  29  19:42:35  -3.81  -2.94  -346.293500    3      1      
iter:  30  19:46:24  -4.40  -2.98  -346.289821    3      1      
iter:  31  19:50:14  -4.43  -3.03  -346.291071    3      1      
iter:  32  19:53:57  -4.32  -3.02  -346.287564    3      1      
iter:  33  19:57:46  -4.74  -3.09  -346.284821    2      1      
iter:  34  20:01:35  -5.04  -3.28  -346.286286    3      1      
iter:  35  20:05:25  -5.20  -3.27  -346.284991    3      1      
iter:  36  20:09:10  -5.09  -3.36  -346.286472    3      1      
iter:  37  20:13:03  -5.27  -3.51  -346.286340    3      1      
iter:  38  20:16:56  -5.67  -3.60  -346.286485    3      1      
iter:  39  20:20:37  -5.88  -3.59  -346.286565    3      1      
iter:  40  20:24:20  -5.89  -3.64  -346.286743    3      1      
iter:  41  20:28:03  -5.87  -3.67  -346.286606    3      1      
iter:  42  20:31:47  -6.12  -3.69  -346.286793    3      1      
iter:  43  20:35:29  -6.24  -3.72  -346.286703    3      1      
iter:  44  20:39:11  -6.20  -3.82  -346.286746    3      1      
iter:  45  20:42:51  -6.24  -3.77  -346.286594    2      1      
iter:  46  20:46:33  -6.38  -3.81  -346.286651    3      1      
iter:  47  20:50:16  -6.41  -3.92  -346.286477    2      1      
iter:  48  20:53:58  -6.51  -3.98  -346.286812    3      1      
iter:  49  20:57:41  -6.26  -3.80  -346.286522    2      1      
iter:  50  21:01:23  -6.79  -3.93  -346.286429    2      1      
iter:  51  21:05:05  -6.94  -4.06  -346.286300    2      1      
iter:  52  21:08:48  -7.01  -4.08  -346.286342    2      1      
iter:  53  21:12:31  -6.83  -4.09  -346.286161    3      1      
iter:  54  21:16:15  -6.89  -4.15  -346.286282    2      1      
iter:  55  21:19:58  -6.94  -4.11  -346.286137    3      1      
iter:  56  21:23:41  -6.91  -4.66  -346.286157    2      1      
iter:  57  21:27:25  -7.15  -4.64  -346.286041    2      1      
iter:  58  21:31:08  -7.85  -4.57  -346.286119    2      1      

Converged after 58 iterations.

Dipole moment: (-55.059316, -36.551409, -0.373915) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +31.416170
Potential:     -242.365841
External:        +0.000000
XC:            -156.152168
Entropy (-ST):   -2.184408
Local:          +21.907923
--------------------------
Free energy:   -347.378323
Extrapolated:  -346.286119

Fermi level: -7.17716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.22052    0.13483
  0   343     -7.18381    0.11481
  0   344     -7.17484    0.10983
  0   345     -7.11788    0.07911

  1   342     -7.18433    0.23019
  1   343     -7.15004    0.19227
  1   344     -7.13527    0.17635
  1   345     -7.10830    0.14860



Forces in eV/Ang:
  0 O    -0.00010   -0.02372    0.92261
  1 Pd   -0.00135   -0.00760   -0.18690
  2 Pd   -0.00018    0.03815    0.34100
  3 O    -1.44137    0.00089   -0.73266
  4 O     1.44149    0.00078   -0.73292
  5 O     0.00177   -0.05108   -1.16509
  6 O     0.00036    0.00348    1.07838
  7 Pd   -0.00583    0.01397    0.28570
  8 Pd   -0.00275    0.14234    0.55769
  9 O    -1.18024    0.00509    0.07969
 10 O     1.18055    0.00587    0.08242
 11 O     0.00051   -0.00585   -0.45043
 12 O    -0.00133    0.01957    0.11064
 13 Pd    0.00249    0.10093   -0.08268
 14 Pd    0.00091    0.01023   -0.00386
 15 O     0.00316    0.00848    0.00665
 16 O    -0.00404    0.00805    0.00230
 17 O    -0.00288    0.07127   -0.41369
 18 O     0.00330    0.00455    0.00105
 19 Pd    0.00516    0.01119    0.11708
 20 Pd    0.01774   -0.21324   -0.11413
 21 O    -0.13211    0.22004    0.11221
 22 O     0.11377    0.22264    0.11096
 23 O     0.00787   -0.00072   -0.04255
 24 O     0.00042    0.00267    0.89376
 25 Pd   -0.00101   -0.00731   -0.18932
 26 Pd    0.00021   -0.00048    0.34394
 27 O    -1.44875    0.01333   -0.72838
 28 O     1.44905    0.01333   -0.72837
 29 O     0.00120    0.00054   -1.22167
 30 O    -0.00011    0.00055    1.12964
 31 Pd   -0.00136   -0.03209    0.28722
 32 Pd   -0.00110   -0.00774    0.57191
 33 O    -1.18740   -0.01684    0.05609
 34 O     1.18706   -0.01765    0.05443
 35 O     0.00378    0.00228   -0.47450
 36 O    -0.00130    0.06518   -0.02572
 37 Pd    0.00730   -0.13460   -0.05845
 38 Pd   -0.00159    0.02339    0.00458
 39 O    -0.01048   -0.00869    0.01857
 40 O     0.00987   -0.01357    0.00181
 41 O     0.00396    0.02203    0.01775
 42 O    -0.00788    0.00344   -0.00024
 43 Pd   -0.05736    0.03564    0.00947
 44 Pd    0.00655   -0.06670   -0.08330
 45 O     0.06304   -0.26323    0.01133
 46 O     0.01404   -0.13754    0.13014
 47 O    -0.00796   -0.01063   -0.00748
 48 O    -0.00026    0.01958    0.91515
 49 Pd   -0.00137    0.01967   -0.18434
 50 Pd   -0.00025   -0.03762    0.34232
 51 O    -1.45149   -0.01417   -0.72838
 52 O     1.45185   -0.01415   -0.72847
 53 O     0.00314    0.03911   -1.18321
 54 O     0.00077   -0.00224    1.08526
 55 Pd   -0.00350    0.01276    0.27532
 56 Pd   -0.00079   -0.10221    0.47312
 57 O    -1.19670    0.01106    0.06116
 58 O     1.19611    0.01104    0.06169
 59 O    -0.00143    0.01188   -0.45547
 60 O    -0.00400   -0.04539   -0.00752
 61 Pd    0.00287   -0.04237   -0.08360
 62 Pd   -0.00063   -0.01796    0.00604
 63 O    -0.01276    0.00415    0.00673
 64 O     0.00548    0.00746   -0.00865
 65 O    -0.00320    0.00311   -0.01716
 66 O     0.00084    0.01230   -0.01086
 67 Pd   -0.03553   -0.00862    0.04492
 68 Pd    0.01680    0.03581    0.11711
 69 O    -0.00699    0.00189    0.01303
 70 O     0.07063   -0.13086    0.05628
 71 O     0.00208   -0.00693   -0.02145
 72 N    -0.03551    0.15900    0.29355
 73 N     0.01835   -0.17845   -0.22077
 74 O    -0.10924    0.19559    0.07418

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.091696    3.046866   25.932517    ( 0.0000,  0.0000,  0.0000)
  73 N      3.254050    2.375379   25.062703    ( 0.0000,  0.0000,  0.0000)
  74 O      3.336508    4.654479   23.003877    ( 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  23:21:14  -3.52   +inf  -346.474390    4      1      
iter:   2  23:24:58  -2.60  -2.42  -353.980743    3      1      
iter:   3  23:28:41  -2.81  -1.65  -346.483748    3      1      
iter:   4  23:32:23  -3.59  -2.42  -346.341422    3      1      
iter:   5  23:36:06  -4.19  -2.69  -346.297128    3      1      
iter:   6  23:39:48  -4.60  -3.31  -346.290755    2      1      
iter:   7  23:43:30  -5.10  -3.52  -346.291492    3      1      
iter:   8  23:47:12  -5.46  -3.31  -346.290425    3      1      
iter:   9  23:50:53  -5.32  -3.35  -346.286481    3      1      
iter:  10  23:54:35  -5.17  -3.97  -346.289264    3      1      
iter:  11  23:58:20  -5.15  -3.23  -346.285159    3      1      
iter:  12  00:02:02  -5.20  -3.69  -346.284500    3      1      
iter:  13  00:05:44  -5.81  -3.66  -346.284402    3      1      
iter:  14  00:09:27  -6.02  -4.10  -346.284346    3      1      
iter:  15  00:13:08  -6.26  -4.06  -346.284275    2      1      
iter:  16  00:16:50  -6.47  -4.28  -346.284317    2      1      
iter:  17  00:20:32  -6.57  -4.37  -346.284320    3      1      
iter:  18  00:24:17  -6.71  -4.52  -346.284355    3      1      
iter:  19  00:28:00  -6.94  -4.34  -346.284219    3      1      
iter:  20  00:31:38  -6.75  -4.40  -346.284259    3      1      
iter:  21  00:35:16  -7.20  -4.64  -346.284263    2      1      
iter:  22  00:38:54  -7.70  -4.44  -346.284208    2      1      

Converged after 22 iterations.

Dipole moment: (-55.059008, -36.554444, -0.368359) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +30.155063
Potential:     -241.380602
External:        +0.000000
XC:            -155.865806
Entropy (-ST):   -2.184666
Local:          +21.899470
--------------------------
Free energy:   -347.376541
Extrapolated:  -346.284208

Fermi level: -7.17223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.21559    0.13483
  0   343     -7.17865    0.11468
  0   344     -7.16981    0.10977
  0   345     -7.11278    0.07903

  1   342     -7.17926    0.23003
  1   343     -7.14528    0.19246
  1   344     -7.13042    0.17644
  1   345     -7.10353    0.14875



Forces in eV/Ang:
  0 O    -0.00010   -0.02361    0.92592
  1 Pd   -0.00135   -0.00756   -0.18493
  2 Pd   -0.00018    0.03833    0.34173
  3 O    -1.44036    0.00091   -0.73006
  4 O     1.44048    0.00080   -0.73032
  5 O     0.00174   -0.05106   -1.16471
  6 O     0.00037    0.00372    1.07853
  7 Pd   -0.00582    0.01397    0.28689
  8 Pd   -0.00274    0.14243    0.55899
  9 O    -1.18025    0.00510    0.07990
 10 O     1.18056    0.00587    0.08262
 11 O     0.00044   -0.00567   -0.44977
 12 O    -0.00128    0.01946    0.10949
 13 Pd    0.00246    0.10123   -0.08128
 14 Pd    0.00092    0.01041   -0.00323
 15 O     0.00407    0.00855    0.00689
 16 O    -0.00492    0.00811    0.00258
 17 O    -0.00330    0.07103   -0.40825
 18 O     0.00346    0.00485   -0.00050
 19 Pd    0.00512    0.01010    0.11067
 20 Pd    0.01766   -0.21306   -0.11509
 21 O    -0.13198    0.21900    0.10161
 22 O     0.11377    0.22152    0.10040
 23 O     0.00777   -0.00146   -0.04521
 24 O     0.00042    0.00266    0.89724
 25 Pd   -0.00102   -0.00710   -0.18721
 26 Pd    0.00021   -0.00049    0.34480
 27 O    -1.44781    0.01352   -0.72569
 28 O     1.44811    0.01352   -0.72569
 29 O     0.00115    0.00058   -1.22156
 30 O    -0.00009    0.00058    1.12939
 31 Pd   -0.00135   -0.03191    0.28830
 32 Pd   -0.00107   -0.00777    0.57313
 33 O    -1.18743   -0.01671    0.05629
 34 O     1.18708   -0.01753    0.05463
 35 O     0.00380    0.00228   -0.47407
 36 O    -0.00117    0.06520   -0.02642
 37 Pd    0.00728   -0.13498   -0.05759
 38 Pd   -0.00163    0.02319    0.00500
 39 O    -0.00929   -0.00865    0.01933
 40 O     0.00873   -0.01349    0.00247
 41 O     0.00448    0.02177    0.01707
 42 O    -0.00798    0.00371   -0.00208
 43 Pd   -0.05689    0.03634    0.00336
 44 Pd    0.00871   -0.07209   -0.06001
 45 O     0.06170   -0.26089    0.00808
 46 O     0.01369   -0.13780    0.12546
 47 O    -0.00841   -0.00932   -0.01283
 48 O    -0.00025    0.01949    0.91847
 49 Pd   -0.00138    0.01940   -0.18225
 50 Pd   -0.00025   -0.03779    0.34301
 51 O    -1.45054   -0.01438   -0.72571
 52 O     1.45088   -0.01435   -0.72579
 53 O     0.00311    0.03907   -1.18289
 54 O     0.00078   -0.00251    1.08546
 55 Pd   -0.00350    0.01260    0.27641
 56 Pd   -0.00078   -0.10237    0.47441
 57 O    -1.19671    0.01093    0.06134
 58 O     1.19612    0.01090    0.06186
 59 O    -0.00149    0.01168   -0.45482
 60 O    -0.00391   -0.04533   -0.00847
 61 Pd    0.00272   -0.04191   -0.08290
 62 Pd   -0.00056   -0.01798    0.00655
 63 O    -0.01173    0.00414    0.00697
 64 O     0.00444    0.00739   -0.00841
 65 O    -0.00346    0.00369   -0.01318
 66 O     0.00100    0.01209   -0.01233
 67 Pd   -0.03511   -0.00843    0.03900
 68 Pd    0.01646    0.03478    0.11022
 69 O    -0.00699    0.00119    0.00349
 70 O     0.06978   -0.12929    0.04636
 71 O     0.00195   -0.00752   -0.02645
 72 N     0.13582   -0.54644   -0.59889
 73 N    -0.14154    0.48760    0.66340
 74 O    -0.11102    0.19399    0.04977

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.090479    3.045467   25.931261    ( 0.0000,  0.0000,  0.0000)
  73 N      3.252183    2.379494   25.062445    ( 0.0000,  0.0000,  0.0000)
  74 O      3.334044    4.655857   23.006554    ( 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  02:25:58  -3.87   +inf  -346.318941    4      1      
iter:   2  02:29:39  -3.45  -2.83  -347.143085    4      1      
iter:   3  02:33:21  -3.78  -2.08  -346.347007    3      1      
iter:   4  02:37:03  -4.10  -2.63  -346.290548    3      1      
iter:   5  02:40:44  -4.88  -3.37  -346.288357    2      1      
iter:   6  02:44:26  -5.52  -3.87  -346.287772    3      1      
iter:   7  02:48:06  -5.61  -3.70  -346.287646    3      1      
iter:   8  02:51:47  -6.12  -3.61  -346.287258    3      1      
iter:   9  02:55:29  -5.52  -3.72  -346.286880    3      1      
iter:  10  02:59:11  -5.47  -4.10  -346.286785    3      1      
iter:  11  03:02:53  -5.58  -3.98  -346.286856    3      1      
iter:  12  03:06:35  -6.38  -4.24  -346.286783    3      1      
iter:  13  03:10:16  -6.90  -4.36  -346.286800    2      1      
iter:  14  03:13:54  -6.97  -4.40  -346.286778    3      1      
iter:  15  03:17:32  -7.04  -4.56  -346.286827    2      1      
iter:  16  03:21:09  -7.28  -4.55  -346.286739    2      1      
iter:  17  03:24:46  -7.45  -4.63  -346.286764    2      1      

Converged after 17 iterations.

Dipole moment: (-55.058546, -36.548094, -0.384690) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +30.608698
Potential:     -241.739336
External:        +0.000000
XC:            -155.973995
Entropy (-ST):   -2.185169
Local:          +21.910454
--------------------------
Free energy:   -347.379348
Extrapolated:  -346.286764

Fermi level: -7.18598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.22941    0.13487
  0   343     -7.19249    0.11472
  0   344     -7.18368    0.10983
  0   345     -7.12667    0.07909

  1   342     -7.19319    0.23022
  1   343     -7.15894    0.19235
  1   344     -7.14416    0.17642
  1   345     -7.11716    0.14864



Forces in eV/Ang:
  0 O    -0.00010   -0.02372    0.92483
  1 Pd   -0.00134   -0.00761   -0.18699
  2 Pd   -0.00018    0.03805    0.33888
  3 O    -1.44039    0.00087   -0.73185
  4 O     1.44051    0.00076   -0.73210
  5 O     0.00173   -0.05102   -1.16432
  6 O     0.00036    0.00347    1.07689
  7 Pd   -0.00580    0.01394    0.28591
  8 Pd   -0.00271    0.14200    0.55839
  9 O    -1.18024    0.00507    0.07968
 10 O     1.18053    0.00584    0.08239
 11 O     0.00048   -0.00589   -0.44944
 12 O    -0.00126    0.01839    0.10957
 13 Pd    0.00254    0.10113   -0.08262
 14 Pd    0.00087    0.00996   -0.00322
 15 O     0.00352    0.00850    0.00658
 16 O    -0.00442    0.00809    0.00224
 17 O    -0.00301    0.07161   -0.41253
 18 O     0.00327    0.00452    0.00043
 19 Pd    0.00500    0.01147    0.11513
 20 Pd    0.01750   -0.21238   -0.11697
 21 O    -0.13157    0.22000    0.10868
 22 O     0.11369    0.22264    0.10721
 23 O     0.00771   -0.00171   -0.04962
 24 O     0.00042    0.00266    0.89596
 25 Pd   -0.00103   -0.00738   -0.18937
 26 Pd    0.00020   -0.00045    0.34186
 27 O    -1.44774    0.01332   -0.72761
 28 O     1.44805    0.01332   -0.72761
 29 O     0.00121    0.00055   -1.22089
 30 O    -0.00010    0.00057    1.12836
 31 Pd   -0.00135   -0.03209    0.28732
 32 Pd   -0.00104   -0.00775    0.57212
 33 O    -1.18740   -0.01680    0.05601
 34 O     1.18705   -0.01762    0.05435
 35 O     0.00374    0.00229   -0.47371
 36 O    -0.00138    0.06524   -0.02538
 37 Pd    0.00727   -0.13416   -0.05673
 38 Pd   -0.00157    0.02335    0.00554
 39 O    -0.00950   -0.00861    0.01921
 40 O     0.00890   -0.01339    0.00231
 41 O     0.00398    0.02087    0.01756
 42 O    -0.00749    0.00368   -0.00064
 43 Pd   -0.05547    0.03629    0.00715
 44 Pd    0.01102   -0.07901   -0.00880
 45 O     0.05780   -0.25591    0.01626
 46 O     0.01486   -0.13591    0.12970
 47 O    -0.00747   -0.00896   -0.01378
 48 O    -0.00025    0.01963    0.91739
 49 Pd   -0.00138    0.01969   -0.18443
 50 Pd   -0.00025   -0.03756    0.34016
 51 O    -1.45049   -0.01414   -0.72760
 52 O     1.45084   -0.01412   -0.72768
 53 O     0.00309    0.03912   -1.18248
 54 O     0.00077   -0.00226    1.08378
 55 Pd   -0.00350    0.01285    0.27544
 56 Pd   -0.00074   -0.10212    0.47345
 57 O    -1.19666    0.01104    0.06107
 58 O     1.19606    0.01102    0.06159
 59 O    -0.00143    0.01191   -0.45436
 60 O    -0.00387   -0.04506   -0.00824
 61 Pd    0.00243   -0.04195   -0.08209
 62 Pd   -0.00059   -0.01780    0.00645
 63 O    -0.01213    0.00427    0.00684
 64 O     0.00488    0.00741   -0.00847
 65 O    -0.00315    0.00337   -0.01617
 66 O     0.00054    0.01224   -0.01158
 67 Pd   -0.03420   -0.00996    0.04464
 68 Pd    0.01597    0.03254    0.11463
 69 O    -0.00893   -0.00128    0.01265
 70 O     0.06994   -0.12896    0.05339
 71 O     0.00197   -0.00762   -0.02629
 72 N     0.05311   -0.20275   -0.16338
 73 N    -0.06842    0.14975    0.24159
 74 O    -0.11348    0.20450   -0.01335

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.088995    3.044958   25.931035    ( 0.0000,  0.0000,  0.0000)
  73 N      3.250476    2.382846   25.061060    ( 0.0000,  0.0000,  0.0000)
  74 O      3.331627    4.657061   23.009056    ( 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  04:55:41  -4.18   +inf  -346.289903    3      1      
iter:   2  04:59:12  -4.15  -3.29  -346.497830    3      1      
iter:   3  05:02:43  -4.25  -2.37  -346.296514    3      1      
iter:   4  05:06:15  -5.15  -3.01  -346.287092    2      1      
iter:   5  05:09:47  -5.82  -4.12  -346.287373    2      1      
iter:   6  05:13:19  -6.25  -3.86  -346.286876    3      1      
iter:   7  05:16:51  -6.46  -4.01  -346.286955    2      1      
iter:   8  05:20:24  -6.19  -4.18  -346.286981    3      1      
iter:   9  05:23:57  -6.20  -4.20  -346.286970    3      1      
iter:  10  05:27:31  -6.85  -4.56  -346.286928    2      1      
iter:  11  05:31:04  -7.24  -4.82  -346.286972    2      1      
iter:  12  05:34:36  -7.34  -4.70  -346.286896    2      1      
iter:  13  05:38:09  -7.70  -4.94  -346.286909    2      1      

Converged after 13 iterations.

Dipole moment: (-55.058527, -36.550692, -0.379960) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +30.708674
Potential:     -241.809765
External:        +0.000000
XC:            -156.001480
Entropy (-ST):   -2.185627
Local:          +21.908475
--------------------------
Free energy:   -347.379723
Extrapolated:  -346.286909

Fermi level: -7.18201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.22542    0.13485
  0   343     -7.18852    0.11473
  0   344     -7.17977    0.10987
  0   345     -7.12266    0.07907

  1   342     -7.18920    0.23021
  1   343     -7.15492    0.19230
  1   344     -7.14015    0.17638
  1   345     -7.11325    0.14869



Forces in eV/Ang:
  0 O    -0.00010   -0.02370    0.92479
  1 Pd   -0.00134   -0.00762   -0.18635
  2 Pd   -0.00017    0.03807    0.34107
  3 O    -1.44028    0.00086   -0.73115
  4 O     1.44041    0.00074   -0.73140
  5 O     0.00170   -0.05100   -1.16436
  6 O     0.00036    0.00348    1.07744
  7 Pd   -0.00578    0.01393    0.28595
  8 Pd   -0.00270    0.14199    0.55854
  9 O    -1.17997    0.00500    0.07975
 10 O     1.18024    0.00577    0.08245
 11 O     0.00046   -0.00586   -0.44949
 12 O    -0.00113    0.01883    0.10911
 13 Pd    0.00254    0.10132   -0.08179
 14 Pd    0.00087    0.01012   -0.00352
 15 O     0.00373    0.00853    0.00679
 16 O    -0.00466    0.00806    0.00242
 17 O    -0.00317    0.07150   -0.41163
 18 O     0.00318    0.00466    0.00040
 19 Pd    0.00485    0.01106    0.11296
 20 Pd    0.01766   -0.21188   -0.11789
 21 O    -0.13160    0.21987    0.10686
 22 O     0.11374    0.22224    0.10510
 23 O     0.00745   -0.00171   -0.04873
 24 O     0.00042    0.00267    0.89596
 25 Pd   -0.00104   -0.00740   -0.18874
 26 Pd    0.00020   -0.00045    0.34401
 27 O    -1.44768    0.01335   -0.72691
 28 O     1.44798    0.01335   -0.72691
 29 O     0.00120    0.00056   -1.22106
 30 O    -0.00008    0.00063    1.12875
 31 Pd   -0.00133   -0.03209    0.28747
 32 Pd   -0.00101   -0.00772    0.57246
 33 O    -1.18711   -0.01688    0.05609
 34 O     1.18674   -0.01770    0.05445
 35 O     0.00376    0.00232   -0.47365
 36 O    -0.00135    0.06548   -0.02612
 37 Pd    0.00716   -0.13479   -0.05668
 38 Pd   -0.00153    0.02329    0.00508
 39 O    -0.00934   -0.00861    0.01913
 40 O     0.00888   -0.01336    0.00225
 41 O     0.00396    0.02067    0.01716
 42 O    -0.00764    0.00362   -0.00052
 43 Pd   -0.05526    0.03694    0.00615
 44 Pd    0.01422   -0.08670    0.03101
 45 O     0.05491   -0.25084    0.01859
 46 O     0.01584   -0.13494    0.12745
 47 O    -0.00807   -0.00895   -0.01456
 48 O    -0.00025    0.01962    0.91737
 49 Pd   -0.00139    0.01970   -0.18379
 50 Pd   -0.00025   -0.03757    0.34236
 51 O    -1.45040   -0.01416   -0.72689
 52 O     1.45074   -0.01414   -0.72697
 53 O     0.00305    0.03913   -1.18242
 54 O     0.00077   -0.00234    1.08433
 55 Pd   -0.00349    0.01289    0.27555
 56 Pd   -0.00073   -0.10228    0.47346
 57 O    -1.19636    0.01118    0.06116
 58 O     1.19575    0.01116    0.06169
 59 O    -0.00146    0.01185   -0.45457
 60 O    -0.00375   -0.04628   -0.00850
 61 Pd    0.00215   -0.04083   -0.08207
 62 Pd   -0.00060   -0.01800    0.00628
 63 O    -0.01189    0.00436    0.00674
 64 O     0.00469    0.00746   -0.00853
 65 O    -0.00332    0.00346   -0.01459
 66 O     0.00063    0.01222   -0.01139
 67 Pd   -0.03383   -0.01037    0.04282
 68 Pd    0.01553    0.03161    0.11156
 69 O    -0.00940   -0.00318    0.01252
 70 O     0.06914   -0.12705    0.05144
 71 O     0.00186   -0.00761   -0.02701
 72 N     0.03128   -0.08463    0.01255
 73 N    -0.01693   -0.03403    0.09464
 74 O    -0.10913    0.20812   -0.06287

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.087500    3.044610   25.930930    ( 0.0000,  0.0000,  0.0000)
  73 N      3.248645    2.386400   25.059559    ( 0.0000,  0.0000,  0.0000)
  74 O      3.329124    4.658523   23.011697    ( 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  07:20:47  -4.14   +inf  -346.287386    3      1      
iter:   2  07:24:19  -4.50  -3.54  -346.340407    2      1      
iter:   3  07:27:50  -4.63  -2.67  -346.296691    3      1      
iter:   4  07:31:22  -5.11  -3.01  -346.286654    2      1      
iter:   5  07:34:53  -5.96  -3.77  -346.286746    3      1      
iter:   6  07:38:24  -6.37  -4.35  -346.286517    3      1      
iter:   7  07:41:55  -6.42  -4.21  -346.286524    3      1      
iter:   8  07:45:26  -6.13  -4.48  -346.286565    3      1      
iter:   9  07:48:58  -6.16  -3.93  -346.286526    2      1      
iter:  10  07:52:30  -6.76  -4.53  -346.286469    2      1      
iter:  11  07:56:02  -7.05  -4.47  -346.286600    2      1      
iter:  12  07:59:34  -7.56  -4.37  -346.286528    2      1      

Converged after 12 iterations.

Dipole moment: (-55.058263, -36.550516, -0.381880) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +30.863817
Potential:     -241.940171
External:        +0.000000
XC:            -156.027481
Entropy (-ST):   -2.186108
Local:          +21.910361
--------------------------
Free energy:   -347.379582
Extrapolated:  -346.286528

Fermi level: -7.18360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.22704    0.13487
  0   343     -7.19020    0.11478
  0   344     -7.18154    0.10996
  0   345     -7.12422    0.07906

  1   342     -7.19080    0.23022
  1   343     -7.15641    0.19220
  1   344     -7.14172    0.17635
  1   345     -7.11476    0.14862



Forces in eV/Ang:
  0 O    -0.00009   -0.02365    0.92526
  1 Pd   -0.00134   -0.00757   -0.18564
  2 Pd   -0.00017    0.03811    0.34241
  3 O    -1.44054    0.00089   -0.73065
  4 O     1.44067    0.00077   -0.73090
  5 O     0.00167   -0.05099   -1.16395
  6 O     0.00036    0.00350    1.07649
  7 Pd   -0.00577    0.01401    0.28536
  8 Pd   -0.00267    0.14195    0.55832
  9 O    -1.18005    0.00507    0.07981
 10 O     1.18030    0.00583    0.08248
 11 O     0.00045   -0.00583   -0.44964
 12 O    -0.00105    0.01870    0.10892
 13 Pd    0.00258    0.10155   -0.08203
 14 Pd    0.00082    0.00999   -0.00384
 15 O     0.00369    0.00859    0.00694
 16 O    -0.00465    0.00813    0.00252
 17 O    -0.00300    0.07139   -0.41299
 18 O     0.00303    0.00478    0.00074
 19 Pd    0.00463    0.01121    0.11112
 20 Pd    0.01770   -0.21211   -0.11937
 21 O    -0.13152    0.22013    0.10577
 22 O     0.11394    0.22234    0.10383
 23 O     0.00721   -0.00203   -0.05024
 24 O     0.00042    0.00265    0.89642
 25 Pd   -0.00106   -0.00741   -0.18801
 26 Pd    0.00020   -0.00049    0.34530
 27 O    -1.44794    0.01336   -0.72637
 28 O     1.44825    0.01335   -0.72637
 29 O     0.00120    0.00056   -1.22064
 30 O    -0.00006    0.00055    1.12776
 31 Pd   -0.00133   -0.03212    0.28682
 32 Pd   -0.00098   -0.00786    0.57207
 33 O    -1.18719   -0.01692    0.05611
 34 O     1.18682   -0.01774    0.05447
 35 O     0.00375    0.00222   -0.47376
 36 O    -0.00143    0.06544   -0.02630
 37 Pd    0.00717   -0.13493   -0.05686
 38 Pd   -0.00152    0.02317    0.00470
 39 O    -0.00926   -0.00867    0.01907
 40 O     0.00882   -0.01335    0.00223
 41 O     0.00394    0.02044    0.01714
 42 O    -0.00762    0.00355   -0.00003
 43 Pd   -0.05462    0.03712    0.00479
 44 Pd    0.01658   -0.09351    0.06653
 45 O     0.05217   -0.24596    0.02220
 46 O     0.01630   -0.13405    0.12681
 47 O    -0.00785   -0.00859   -0.01644
 48 O    -0.00025    0.01963    0.91782
 49 Pd   -0.00140    0.01962   -0.18311
 50 Pd   -0.00025   -0.03757    0.34363
 51 O    -1.45064   -0.01420   -0.72638
 52 O     1.45099   -0.01418   -0.72646
 53 O     0.00302    0.03917   -1.18198
 54 O     0.00078   -0.00228    1.08350
 55 Pd   -0.00349    0.01288    0.27491
 56 Pd   -0.00070   -0.10227    0.47306
 57 O    -1.19641    0.01115    0.06116
 58 O     1.19579    0.01113    0.06168
 59 O    -0.00147    0.01193   -0.45472
 60 O    -0.00371   -0.04689   -0.00841
 61 Pd    0.00189   -0.04019   -0.08217
 62 Pd   -0.00062   -0.01785    0.00586
 63 O    -0.01181    0.00447    0.00667
 64 O     0.00466    0.00749   -0.00856
 65 O    -0.00311    0.00367   -0.01536
 66 O     0.00052    0.01221   -0.01104
 67 Pd   -0.03331   -0.01101    0.04187
 68 Pd    0.01507    0.03063    0.10918
 69 O    -0.01003   -0.00509    0.01354
 70 O     0.06837   -0.12556    0.05051
 71 O     0.00177   -0.00769   -0.02836
 72 N     0.00887    0.01387    0.15214
 73 N     0.01653   -0.15665   -0.03138
 74 O    -0.10739    0.21882   -0.10734

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.086154    3.044379   25.930699    ( 0.0000,  0.0000,  0.0000)
  73 N      3.246256    2.391281   25.058278    ( 0.0000,  0.0000,  0.0000)
  74 O      3.326349    4.661215   23.014482    ( 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  09:50:34  -3.90   +inf  -346.340757    3      1      
iter:   2  09:54:06  -2.99  -2.65  -349.407945    4      1      
iter:   3  09:57:36  -3.25  -1.83  -346.346217    4      1      
iter:   4  10:01:07  -3.94  -2.63  -346.293109    3      1      
iter:   5  10:04:38  -4.59  -3.13  -346.287235    2      1      
iter:   6  10:08:09  -4.93  -3.39  -346.286005    3      1      
iter:   7  10:11:39  -5.53  -3.94  -346.285824    2      1      
iter:   8  10:15:10  -5.87  -3.89  -346.285638    3      1      
iter:   9  10:18:42  -5.97  -4.20  -346.285368    3      1      
iter:  10  10:22:13  -5.82  -4.25  -346.285502    3      1      
iter:  11  10:25:45  -6.31  -4.18  -346.285375    3      1      
iter:  12  10:29:12  -6.64  -4.27  -346.285473    2      1      
iter:  13  10:32:38  -7.26  -4.51  -346.285464    2      1      
iter:  14  10:36:06  -7.18  -4.67  -346.285506    3      1      
iter:  15  10:39:33  -7.56  -4.81  -346.285513    2      1      

Converged after 15 iterations.

Dipole moment: (-55.058044, -36.550039, -0.385703) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +31.117495
Potential:     -242.138920
External:        +0.000000
XC:            -156.083339
Entropy (-ST):   -2.186604
Local:          +21.912553
--------------------------
Free energy:   -347.378815
Extrapolated:  -346.285513

Fermi level: -7.18614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.22957    0.13487
  0   343     -7.19232    0.11454
  0   344     -7.18378    0.10980
  0   345     -7.12670    0.07903

  1   342     -7.19333    0.23021
  1   343     -7.15924    0.19251
  1   344     -7.14439    0.17649
  1   345     -7.11759    0.14891



Forces in eV/Ang:
  0 O    -0.00009   -0.02365    0.92520
  1 Pd   -0.00133   -0.00761   -0.18604
  2 Pd   -0.00017    0.03807    0.34141
  3 O    -1.44016    0.00086   -0.73170
  4 O     1.44029    0.00074   -0.73194
  5 O     0.00165   -0.05095   -1.16520
  6 O     0.00037    0.00346    1.08181
  7 Pd   -0.00576    0.01398    0.28758
  8 Pd   -0.00265    0.14176    0.56014
  9 O    -1.18007    0.00501    0.08009
 10 O     1.18031    0.00577    0.08275
 11 O     0.00040   -0.00587   -0.44891
 12 O    -0.00102    0.01772    0.10870
 13 Pd    0.00252    0.10175   -0.08020
 14 Pd    0.00080    0.00989   -0.00205
 15 O     0.00340    0.00859    0.00735
 16 O    -0.00432    0.00814    0.00291
 17 O    -0.00340    0.07127   -0.40994
 18 O     0.00307    0.00456    0.00026
 19 Pd    0.00464    0.01155    0.11152
 20 Pd    0.01745   -0.21183   -0.12072
 21 O    -0.13292    0.22053    0.10639
 22 O     0.11569    0.22285    0.10452
 23 O     0.00723   -0.00215   -0.05173
 24 O     0.00042    0.00265    0.89642
 25 Pd   -0.00107   -0.00741   -0.18843
 26 Pd    0.00019   -0.00046    0.34430
 27 O    -1.44757    0.01335   -0.72745
 28 O     1.44787    0.01335   -0.72746
 29 O     0.00121    0.00058   -1.22191
 30 O    -0.00004    0.00059    1.13318
 31 Pd   -0.00132   -0.03211    0.28897
 32 Pd   -0.00094   -0.00788    0.57365
 33 O    -1.18730   -0.01688    0.05644
 34 O     1.18692   -0.01770    0.05479
 35 O     0.00378    0.00224   -0.47326
 36 O    -0.00140    0.06533   -0.02480
 37 Pd    0.00726   -0.13396   -0.05401
 38 Pd   -0.00159    0.02312    0.00673
 39 O    -0.00937   -0.00861    0.01974
 40 O     0.00892   -0.01322    0.00288
 41 O     0.00437    0.01897    0.01703
 42 O    -0.00772    0.00394   -0.00044
 43 Pd   -0.05318    0.03737    0.00501
 44 Pd    0.01787   -0.09972    0.11540
 45 O     0.04735   -0.24038    0.02540
 46 O     0.01789   -0.13185    0.12693
 47 O    -0.00801   -0.00839   -0.01700
 48 O    -0.00024    0.01966    0.91780
 49 Pd   -0.00140    0.01960   -0.18352
 50 Pd   -0.00025   -0.03757    0.34260
 51 O    -1.45026   -0.01416   -0.72743
 52 O     1.45061   -0.01414   -0.72752
 53 O     0.00299    0.03919   -1.18319
 54 O     0.00078   -0.00229    1.08878
 55 Pd   -0.00349    0.01295    0.27711
 56 Pd   -0.00068   -0.10232    0.47457
 57 O    -1.19647    0.01114    0.06147
 58 O     1.19585    0.01112    0.06199
 59 O    -0.00154    0.01195   -0.45384
 60 O    -0.00363   -0.04653   -0.00818
 61 Pd    0.00169   -0.04028   -0.07938
 62 Pd   -0.00056   -0.01786    0.00732
 63 O    -0.01205    0.00455    0.00717
 64 O     0.00490    0.00745   -0.00803
 65 O    -0.00315    0.00421   -0.01303
 66 O     0.00095    0.01229   -0.01146
 67 Pd   -0.03226   -0.01174    0.04217
 68 Pd    0.01459    0.02835    0.10740
 69 O    -0.01159   -0.00637    0.01290
 70 O     0.06840   -0.12415    0.04925
 71 O     0.00168   -0.00790   -0.02920
 72 N    -0.03407    0.21088    0.41637
 73 N     0.05989   -0.33232   -0.31497
 74 O    -0.09940    0.22826   -0.16467

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.084781    3.045063   25.931564    ( 0.0000,  0.0000,  0.0000)
  73 N      3.243489    2.396825   25.055654    ( 0.0000,  0.0000,  0.0000)
  74 O      3.323361    4.665017   23.017038    ( 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  12:08:47  -3.71   +inf  -346.533567    3      1      
iter:   2  12:12:19  -2.37  -2.33  -359.215368    3      1      
iter:   3  12:15:51  -2.71  -1.55  -346.373300    4      1      
iter:   4  12:19:24  -3.35  -2.59  -346.299503    4      1      
iter:   5  12:22:57  -4.14  -3.14  -346.304076    3      1      
iter:   6  12:26:30  -4.33  -2.91  -346.287177    3      1      
iter:   7  12:30:02  -5.05  -3.63  -346.287002    3      1      
iter:   8  12:33:35  -5.33  -3.61  -346.285866    2      1      
iter:   9  12:37:07  -5.92  -4.02  -346.285846    2      1      
iter:  10  12:40:39  -6.19  -3.93  -346.285556    2      1      
iter:  11  12:44:11  -6.35  -4.20  -346.285474    2      1      
iter:  12  12:47:44  -6.73  -4.30  -346.285368    2      1      
iter:  13  12:51:15  -6.78  -4.08  -346.285383    2      1      
iter:  14  12:54:48  -6.65  -4.45  -346.285295    2      1      
iter:  15  12:58:16  -7.10  -4.24  -346.285360    2      1      
iter:  16  13:01:44  -7.34  -4.71  -346.285304    2      1      
iter:  17  13:05:12  -7.62  -4.69  -346.285342    2      1      

Converged after 17 iterations.

Dipole moment: (-55.057992, -36.552899, -0.381203) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +30.867897
Potential:     -241.911588
External:        +0.000000
XC:            -156.056545
Entropy (-ST):   -2.187131
Local:          +21.908459
--------------------------
Free energy:   -347.378908
Extrapolated:  -346.285342

Fermi level: -7.18367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.22715    0.13489
  0   343     -7.19006    0.11466
  0   344     -7.18164    0.10998
  0   345     -7.12430    0.07906

  1   342     -7.19097    0.23032
  1   343     -7.15657    0.19229
  1   344     -7.14185    0.17642
  1   345     -7.11488    0.14866



Forces in eV/Ang:
  0 O    -0.00009   -0.02359    0.92238
  1 Pd   -0.00132   -0.00761   -0.18675
  2 Pd   -0.00017    0.03806    0.33858
  3 O    -1.43931    0.00084   -0.73129
  4 O     1.43945    0.00072   -0.73153
  5 O     0.00164   -0.05089   -1.16384
  6 O     0.00036    0.00341    1.07668
  7 Pd   -0.00574    0.01400    0.28460
  8 Pd   -0.00264    0.14163    0.55794
  9 O    -1.17957    0.00500    0.07974
 10 O     1.17979    0.00575    0.08239
 11 O     0.00042   -0.00581   -0.44939
 12 O    -0.00096    0.01712    0.10716
 13 Pd    0.00258    0.10207   -0.08161
 14 Pd    0.00074    0.00987   -0.00287
 15 O     0.00339    0.00850    0.00720
 16 O    -0.00436    0.00804    0.00278
 17 O    -0.00310    0.07182   -0.41324
 18 O     0.00283    0.00449   -0.00019
 19 Pd    0.00449    0.01170    0.11419
 20 Pd    0.01749   -0.21139   -0.11107
 21 O    -0.13204    0.22114    0.10959
 22 O     0.11487    0.22333    0.10732
 23 O     0.00712   -0.00161   -0.04488
 24 O     0.00042    0.00264    0.89352
 25 Pd   -0.00108   -0.00749   -0.18913
 26 Pd    0.00019   -0.00046    0.34142
 27 O    -1.44672    0.01333   -0.72705
 28 O     1.44703    0.01333   -0.72707
 29 O     0.00127    0.00059   -1.22043
 30 O    -0.00003    0.00058    1.12809
 31 Pd   -0.00130   -0.03206    0.28606
 32 Pd   -0.00091   -0.00799    0.57134
 33 O    -1.18676   -0.01686    0.05604
 34 O     1.18638   -0.01768    0.05440
 35 O     0.00374    0.00222   -0.47347
 36 O    -0.00163    0.06543   -0.02608
 37 Pd    0.00738   -0.13380   -0.05517
 38 Pd   -0.00159    0.02306    0.00566
 39 O    -0.00947   -0.00852    0.01939
 40 O     0.00910   -0.01303    0.00252
 41 O     0.00379    0.01753    0.01431
 42 O    -0.00748    0.00372   -0.00026
 43 Pd   -0.05217    0.03757    0.00858
 44 Pd    0.01960   -0.10564    0.15018
 45 O     0.04291   -0.23440    0.03121
 46 O     0.01948   -0.13025    0.12874
 47 O    -0.00801   -0.00942   -0.01242
 48 O    -0.00024    0.01965    0.91499
 49 Pd   -0.00141    0.01961   -0.18427
 50 Pd   -0.00025   -0.03755    0.33972
 51 O    -1.44940   -0.01413   -0.72702
 52 O     1.44974   -0.01410   -0.72711
 53 O     0.00295    0.03921   -1.18174
 54 O     0.00078   -0.00224    1.08369
 55 Pd   -0.00348    0.01295    0.27421
 56 Pd   -0.00067   -0.10241    0.47197
 57 O    -1.19589    0.01111    0.06110
 58 O     1.19525    0.01109    0.06161
 59 O    -0.00149    0.01191   -0.45438
 60 O    -0.00356   -0.04728   -0.00907
 61 Pd    0.00146   -0.03902   -0.08080
 62 Pd   -0.00060   -0.01800    0.00646
 63 O    -0.01226    0.00480    0.00689
 64 O     0.00516    0.00757   -0.00822
 65 O    -0.00296    0.00391   -0.01467
 66 O     0.00055    0.01234   -0.01209
 67 Pd   -0.03158   -0.01246    0.04352
 68 Pd    0.01413    0.02674    0.11228
 69 O    -0.01118   -0.00645    0.01587
 70 O     0.06654   -0.12067    0.05092
 71 O     0.00161   -0.00710   -0.02444
 72 N    -0.02645    0.22818    0.47475
 73 N     0.06170   -0.35519   -0.37692
 74 O    -0.09298    0.22849   -0.20423

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.083753    3.045352   25.932139    ( 0.0000,  0.0000,  0.0000)
  73 N      3.240200    2.403715   25.053287    ( 0.0000,  0.0000,  0.0000)
  74 O      3.320193    4.669686   23.019394    ( 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  14:31:18  -3.71   +inf  -346.284889    3      1      
iter:   2  14:34:50  -4.46  -3.74  -346.296621    3      1      
iter:   3  14:38:21  -4.88  -2.96  -346.284595    2      1      
iter:   4  14:41:52  -5.31  -3.85  -346.285136    3      1      
iter:   5  14:45:23  -5.70  -3.84  -346.284550    3      1      
iter:   6  14:48:55  -5.90  -4.16  -346.284695    3      1      
iter:   7  14:52:26  -5.77  -3.74  -346.284451    3      1      
iter:   8  14:55:57  -5.67  -4.31  -346.284563    3      1      
iter:   9  14:59:28  -6.07  -3.90  -346.284415    3      1      
iter:  10  15:02:59  -6.70  -4.47  -346.284499    2      1      
iter:  11  15:06:30  -7.14  -4.62  -346.284457    2      1      
iter:  12  15:10:01  -7.72  -4.57  -346.284480    2      1      

Converged after 12 iterations.

Dipole moment: (-55.057359, -36.551531, -0.386964) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +31.310082
Potential:     -242.290062
External:        +0.000000
XC:            -156.124037
Entropy (-ST):   -2.187545
Local:          +21.913309
--------------------------
Free energy:   -347.378252
Extrapolated:  -346.284480

Fermi level: -7.18774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.23123    0.13490
  0   343     -7.19396    0.11457
  0   344     -7.18574    0.11000
  0   345     -7.12832    0.07904

  1   342     -7.19503    0.23033
  1   343     -7.16071    0.19238
  1   344     -7.14595    0.17645
  1   345     -7.11901    0.14873



Forces in eV/Ang:
  0 O    -0.00009   -0.02361    0.92534
  1 Pd   -0.00132   -0.00765   -0.18662
  2 Pd   -0.00016    0.03805    0.34096
  3 O    -1.44036    0.00082   -0.73124
  4 O     1.44050    0.00069   -0.73148
  5 O     0.00160   -0.05082   -1.16483
  6 O     0.00037    0.00347    1.07850
  7 Pd   -0.00573    0.01402    0.28660
  8 Pd   -0.00261    0.14151    0.55995
  9 O    -1.17999    0.00494    0.07994
 10 O     1.18019    0.00568    0.08255
 11 O     0.00039   -0.00579   -0.44895
 12 O    -0.00082    0.01666    0.10786
 13 Pd    0.00260    0.10226   -0.08021
 14 Pd    0.00071    0.00983   -0.00218
 15 O     0.00369    0.00857    0.00724
 16 O    -0.00471    0.00807    0.00277
 17 O    -0.00335    0.07130   -0.41114
 18 O     0.00278    0.00509    0.00023
 19 Pd    0.00441    0.01176    0.11155
 20 Pd    0.01726   -0.21235   -0.11771
 21 O    -0.13231    0.22073    0.10683
 22 O     0.11548    0.22279    0.10463
 23 O     0.00698   -0.00211   -0.05101
 24 O     0.00042    0.00264    0.89656
 25 Pd   -0.00110   -0.00748   -0.18893
 26 Pd    0.00018   -0.00044    0.34386
 27 O    -1.44779    0.01336   -0.72698
 28 O     1.44810    0.01335   -0.72701
 29 O     0.00122    0.00061   -1.22153
 30 O    -0.00002    0.00064    1.12992
 31 Pd   -0.00129   -0.03204    0.28802
 32 Pd   -0.00087   -0.00803    0.57317
 33 O    -1.18720   -0.01684    0.05625
 34 O     1.18681   -0.01767    0.05461
 35 O     0.00375    0.00223   -0.47330
 36 O    -0.00155    0.06553   -0.02487
 37 Pd    0.00735   -0.13269   -0.05431
 38 Pd   -0.00154    0.02291    0.00673
 39 O    -0.00914   -0.00844    0.01974
 40 O     0.00881   -0.01294    0.00278
 41 O     0.00429    0.01648    0.01416
 42 O    -0.00745    0.00399   -0.00024
 43 Pd   -0.05076    0.03707    0.00504
 44 Pd    0.01997   -0.10839    0.17330
 45 O     0.03830   -0.22905    0.03777
 46 O     0.02088   -0.12917    0.13139
 47 O    -0.00734   -0.00810   -0.01770
 48 O    -0.00024    0.01974    0.91800
 49 Pd   -0.00142    0.01956   -0.18408
 50 Pd   -0.00025   -0.03756    0.34207
 51 O    -1.45045   -0.01413   -0.72694
 52 O     1.45079   -0.01411   -0.72702
 53 O     0.00291    0.03925   -1.18269
 54 O     0.00079   -0.00237    1.08550
 55 Pd   -0.00348    0.01300    0.27613
 56 Pd   -0.00063   -0.10263    0.47356
 57 O    -1.19631    0.01114    0.06134
 58 O     1.19567    0.01113    0.06184
 59 O    -0.00153    0.01188   -0.45399
 60 O    -0.00341   -0.04825   -0.00765
 61 Pd    0.00110   -0.03884   -0.07876
 62 Pd   -0.00060   -0.01802    0.00718
 63 O    -0.01174    0.00489    0.00696
 64 O     0.00468    0.00764   -0.00814
 65 O    -0.00306    0.00405   -0.01179
 66 O     0.00062    0.01185   -0.01152
 67 Pd   -0.03066   -0.01268    0.04164
 68 Pd    0.01348    0.02474    0.10630
 69 O    -0.01109   -0.00580    0.01147
 70 O     0.06493   -0.11676    0.04490
 71 O     0.00154   -0.00796   -0.02930
 72 N    -0.06717    0.38110    0.66079
 73 N     0.08665   -0.47995   -0.62066
 74 O    -0.09826    0.23090   -0.22885

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.082666    3.046305   25.933533    ( 0.0000,  0.0000,  0.0000)
  73 N      3.236717    2.410702   25.049680    ( 0.0000,  0.0000,  0.0000)
  74 O      3.316808    4.674910   23.021570    ( 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  16:42:10  -3.63   +inf  -346.357999    3      1      
iter:   2  16:45:41  -2.88  -2.58  -350.919374    3      1      
iter:   3  16:49:12  -3.18  -1.74  -346.293433    3      1      
iter:   4  16:52:43  -4.00  -3.18  -346.289376    3      1      
iter:   5  16:56:14  -4.41  -3.36  -346.285529    3      1      
iter:   6  16:59:47  -4.95  -3.84  -346.285925    3      1      
iter:   7  17:03:18  -5.65  -3.82  -346.285430    2      1      
iter:   8  17:06:50  -5.85  -4.02  -346.285111    3      1      
iter:   9  17:10:22  -6.17  -4.37  -346.284919    2      1      
iter:  10  17:13:54  -6.37  -4.23  -346.284889    3      1      
iter:  11  17:17:25  -6.61  -4.46  -346.284762    2      1      
iter:  12  17:20:56  -6.92  -4.48  -346.284786    2      1      
iter:  13  17:24:27  -7.33  -4.43  -346.284857    2      1      
iter:  14  17:27:59  -7.39  -4.48  -346.284852    2      1      
iter:  15  17:31:26  -7.35  -4.78  -346.284805    2      1      
iter:  16  17:34:53  -7.62  -5.00  -346.284825    2      1      

Converged after 16 iterations.

Dipole moment: (-55.057521, -36.554209, -0.382880) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +31.052994
Potential:     -242.060950
External:        +0.000000
XC:            -156.091697
Entropy (-ST):   -2.188066
Local:          +21.908862
--------------------------
Free energy:   -347.378857
Extrapolated:  -346.284825

Fermi level: -7.18509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.22865    0.13493
  0   343     -7.19151    0.11468
  0   344     -7.18338    0.11016
  0   345     -7.12567    0.07903

  1   342     -7.19243    0.23036
  1   343     -7.15792    0.19221
  1   344     -7.14330    0.17644
  1   345     -7.11617    0.14854



Forces in eV/Ang:
  0 O    -0.00009   -0.02354    0.92336
  1 Pd   -0.00131   -0.00760   -0.18688
  2 Pd   -0.00016    0.03807    0.33968
  3 O    -1.44017    0.00085   -0.73133
  4 O     1.44031    0.00072   -0.73157
  5 O     0.00156   -0.05078   -1.16421
  6 O     0.00037    0.00341    1.07720
  7 Pd   -0.00571    0.01408    0.28508
  8 Pd   -0.00259    0.14138    0.55903
  9 O    -1.17991    0.00495    0.07980
 10 O     1.18008    0.00569    0.08241
 11 O     0.00037   -0.00573   -0.44958
 12 O    -0.00068    0.01629    0.10648
 13 Pd    0.00263    0.10279   -0.08161
 14 Pd    0.00065    0.00971   -0.00311
 15 O     0.00375    0.00850    0.00703
 16 O    -0.00479    0.00800    0.00252
 17 O    -0.00325    0.07154   -0.41428
 18 O     0.00266    0.00477   -0.00025
 19 Pd    0.00423    0.01210    0.11495
 20 Pd    0.01726   -0.21249   -0.10855
 21 O    -0.13167    0.22147    0.11021
 22 O     0.11502    0.22350    0.10766
 23 O     0.00682   -0.00196   -0.04344
 24 O     0.00042    0.00260    0.89454
 25 Pd   -0.00112   -0.00754   -0.18918
 26 Pd    0.00018   -0.00049    0.34248
 27 O    -1.44761    0.01332   -0.72707
 28 O     1.44792    0.01332   -0.72710
 29 O     0.00127    0.00064   -1.22084
 30 O     0.00001    0.00056    1.12864
 31 Pd   -0.00128   -0.03203    0.28654
 32 Pd   -0.00083   -0.00826    0.57211
 33 O    -1.18712   -0.01684    0.05607
 34 O     1.18673   -0.01767    0.05443
 35 O     0.00372    0.00213   -0.47367
 36 O    -0.00175    0.06558   -0.02636
 37 Pd    0.00754   -0.13208   -0.05539
 38 Pd   -0.00158    0.02279    0.00549
 39 O    -0.00915   -0.00832    0.01913
 40 O     0.00890   -0.01270    0.00212
 41 O     0.00359    0.01439    0.01250
 42 O    -0.00731    0.00379   -0.00037
 43 Pd   -0.04959    0.03681    0.00939
 44 Pd    0.02143   -0.11250    0.20099
 45 O     0.03316   -0.22207    0.04352
 46 O     0.02244   -0.12720    0.13332
 47 O    -0.00817   -0.00922   -0.01220
 48 O    -0.00024    0.01976    0.91606
 49 Pd   -0.00143    0.01947   -0.18439
 50 Pd   -0.00025   -0.03754    0.34070
 51 O    -1.45024   -0.01413   -0.72704
 52 O     1.45057   -0.01411   -0.72713
 53 O     0.00284    0.03929   -1.18201
 54 O     0.00079   -0.00224    1.08435
 55 Pd   -0.00347    0.01301    0.27469
 56 Pd   -0.00061   -0.10268    0.47215
 57 O    -1.19617    0.01109    0.06118
 58 O     1.19551    0.01107    0.06167
 59 O    -0.00152    0.01194   -0.45456
 60 O    -0.00326   -0.04903   -0.00851
 61 Pd    0.00093   -0.03757   -0.08021
 62 Pd   -0.00065   -0.01807    0.00600
 63 O    -0.01200    0.00511    0.00660
 64 O     0.00499    0.00769   -0.00847
 65 O    -0.00275    0.00432   -0.01388
 66 O     0.00052    0.01222   -0.01215
 67 Pd   -0.02993   -0.01320    0.04326
 68 Pd    0.01295    0.02362    0.11018
 69 O    -0.00969   -0.00464    0.01453
 70 O     0.06213   -0.11182    0.04685
 71 O     0.00146   -0.00681   -0.02417
 72 N    -0.04256    0.35111    0.67574
 73 N     0.12114   -0.49740   -0.56167
 74 O    -0.07645    0.18680   -0.26361

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.081912    3.046743   25.934796    ( 0.0000,  0.0000,  0.0000)
  73 N      3.233220    2.418516   25.046824    ( 0.0000,  0.0000,  0.0000)
  74 O      3.313443    4.680040   23.023377    ( 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  19:14:14  -3.63   +inf  -346.300014    3      1      
iter:   2  19:17:46  -3.45  -2.92  -347.362382    3      1      
iter:   3  19:21:18  -3.74  -2.03  -346.290155    3      1      
iter:   4  19:24:49  -4.56  -3.10  -346.285034    3      1      
iter:   5  19:28:20  -5.15  -3.65  -346.284131    2      1      
iter:   6  19:31:51  -5.46  -3.87  -346.284162    2      1      
iter:   7  19:35:21  -6.05  -4.24  -346.284055    2      1      
iter:   8  19:38:52  -5.81  -4.05  -346.283970    3      1      
iter:   9  19:42:23  -5.88  -4.26  -346.283871    3      1      
iter:  10  19:45:53  -6.35  -4.59  -346.283921    2      1      
iter:  11  19:49:25  -6.82  -4.49  -346.283969    2      1      
iter:  12  19:52:57  -7.11  -4.80  -346.284015    2      1      
iter:  13  19:56:28  -7.65  -4.45  -346.283916    2      1      

Converged after 13 iterations.

Dipole moment: (-55.056900, -36.553534, -0.386772) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +31.320476
Potential:     -242.286518
External:        +0.000000
XC:            -156.136178
Entropy (-ST):   -2.188507
Local:          +21.912558
--------------------------
Free energy:   -347.378170
Extrapolated:  -346.283916

Fermi level: -7.18758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.23113    0.13493
  0   343     -7.19388    0.11461
  0   344     -7.18591    0.11018
  0   345     -7.12797    0.07894

  1   342     -7.19478    0.23022
  1   343     -7.16046    0.19227
  1   344     -7.14584    0.17651
  1   345     -7.11871    0.14859



Forces in eV/Ang:
  0 O    -0.00008   -0.02353    0.92508
  1 Pd   -0.00131   -0.00745   -0.18621
  2 Pd   -0.00015    0.03803    0.34147
  3 O    -1.44032    0.00094   -0.73125
  4 O     1.44047    0.00081   -0.73149
  5 O     0.00152   -0.05073   -1.16468
  6 O     0.00037    0.00339    1.07921
  7 Pd   -0.00569    0.01423    0.28672
  8 Pd   -0.00256    0.14113    0.56072
  9 O    -1.18010    0.00503    0.08006
 10 O     1.18027    0.00576    0.08262
 11 O     0.00035   -0.00580   -0.44924
 12 O    -0.00060    0.01556    0.10672
 13 Pd    0.00262    0.10311   -0.08068
 14 Pd    0.00063    0.00955   -0.00311
 15 O     0.00370    0.00872    0.00702
 16 O    -0.00476    0.00820    0.00248
 17 O    -0.00340    0.07122   -0.41331
 18 O     0.00253    0.00522    0.00026
 19 Pd    0.00414    0.01239    0.11142
 20 Pd    0.01705   -0.21436   -0.11729
 21 O    -0.13211    0.22156    0.10794
 22 O     0.11578    0.22342    0.10533
 23 O     0.00664   -0.00260   -0.04944
 24 O     0.00043    0.00254    0.89621
 25 Pd   -0.00114   -0.00775   -0.18850
 26 Pd    0.00018   -0.00060    0.34420
 27 O    -1.44777    0.01321   -0.72703
 28 O     1.44808    0.01320   -0.72706
 29 O     0.00124    0.00066   -1.22138
 30 O     0.00002    0.00047    1.13108
 31 Pd   -0.00127   -0.03223    0.28813
 32 Pd   -0.00078   -0.00854    0.57370
 33 O    -1.18732   -0.01704    0.05634
 34 O     1.18691   -0.01788    0.05470
 35 O     0.00374    0.00200   -0.47349
 36 O    -0.00165    0.06542   -0.02575
 37 Pd    0.00748   -0.13129   -0.05479
 38 Pd   -0.00154    0.02251    0.00570
 39 O    -0.00907   -0.00846    0.01924
 40 O     0.00888   -0.01281    0.00225
 41 O     0.00407    0.01300    0.01325
 42 O    -0.00731    0.00404   -0.00023
 43 Pd   -0.04822    0.03604    0.00462
 44 Pd    0.02090   -0.11218    0.21036
 45 O     0.02901   -0.21720    0.04919
 46 O     0.02372   -0.12645    0.13450
 47 O    -0.00721   -0.00785   -0.01698
 48 O    -0.00023    0.01989    0.91770
 49 Pd   -0.00144    0.01946   -0.18379
 50 Pd   -0.00025   -0.03740    0.34240
 51 O    -1.45033   -0.01412   -0.72706
 52 O     1.45067   -0.01410   -0.72715
 53 O     0.00279    0.03935   -1.18237
 54 O     0.00080   -0.00214    1.08670
 55 Pd   -0.00347    0.01313    0.27632
 56 Pd   -0.00058   -0.10256    0.47346
 57 O    -1.19629    0.01121    0.06145
 58 O     1.19563    0.01119    0.06194
 59 O    -0.00155    0.01214   -0.45422
 60 O    -0.00314   -0.04977   -0.00751
 61 Pd    0.00058   -0.03703   -0.07884
 62 Pd   -0.00063   -0.01786    0.00597
 63 O    -0.01184    0.00529    0.00649
 64 O     0.00487    0.00782   -0.00854
 65 O    -0.00275    0.00477   -0.01207
 66 O     0.00060    0.01182   -0.01141
 67 Pd   -0.02900   -0.01332    0.04062
 68 Pd    0.01233    0.02182    0.10389
 69 O    -0.00946   -0.00382    0.01169
 70 O     0.06033   -0.10758    0.04199
 71 O     0.00137   -0.00748   -0.02856
 72 N    -0.07332    0.46474    0.80639
 73 N     0.14597   -0.54639   -0.73899
 74 O    -0.07835    0.18312   -0.29323

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.081101    3.047751   25.936891    ( 0.0000,  0.0000,  0.0000)
  73 N      3.229823    2.426461   25.043081    ( 0.0000,  0.0000,  0.0000)
  74 O      3.309984    4.685335   23.024807    ( 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  21:41:50  -3.59   +inf  -346.299335    3      1      
iter:   2  21:45:41  -3.60  -2.97  -347.018365    3      1      
iter:   3  21:49:33  -4.02  -2.10  -346.306138    3      1      
iter:   4  21:53:21  -4.21  -2.85  -346.285403    3      1      
iter:   5  21:57:12  -5.03  -3.85  -346.284559    3      1      
iter:   6  22:01:02  -5.39  -4.15  -346.284505    3      1      
iter:   7  22:04:54  -5.73  -3.84  -346.284426    2      1      
iter:   8  22:08:42  -6.09  -4.24  -346.284472    2      1      
iter:   9  22:12:35  -6.23  -4.47  -346.284453    2      1      
iter:  10  22:16:24  -6.46  -4.15  -346.284299    2      1      
iter:  11  22:20:15  -7.02  -4.39  -346.284498    2      1      
iter:  12  22:24:04  -7.03  -4.42  -346.284364    2      1      
iter:  13  22:27:55  -6.83  -4.78  -346.284357    2      1      
iter:  14  22:31:44  -7.20  -4.89  -346.284351    2      1      
iter:  15  22:35:35  -7.49  -4.91  -346.284425    2      1      

Converged after 15 iterations.

Dipole moment: (-55.056869, -36.555786, -0.385146) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +31.127432
Potential:     -242.119273
External:        +0.000000
XC:            -156.107648
Entropy (-ST):   -2.188741
Local:          +21.909435
--------------------------
Free energy:   -347.378795
Extrapolated:  -346.284425

Fermi level: -7.18612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.22961    0.13490
  0   343     -7.19197    0.11436
  0   344     -7.18401    0.10994
  0   345     -7.12662    0.07900

  1   342     -7.19346    0.23038
  1   343     -7.15939    0.19270
  1   344     -7.14452    0.17666
  1   345     -7.11757    0.14890



Forces in eV/Ang:
  0 O    -0.00008   -0.02351    0.92323
  1 Pd   -0.00130   -0.00750   -0.18784
  2 Pd   -0.00015    0.03803    0.33889
  3 O    -1.43961    0.00089   -0.73211
  4 O     1.43975    0.00075   -0.73235
  5 O     0.00149   -0.05069   -1.16608
  6 O     0.00038    0.00339    1.08313
  7 Pd   -0.00568    0.01420    0.28760
  8 Pd   -0.00255    0.14098    0.56142
  9 O    -1.17987    0.00494    0.07950
 10 O     1.18002    0.00567    0.08204
 11 O     0.00029   -0.00577   -0.44963
 12 O    -0.00047    0.01485    0.10539
 13 Pd    0.00257    0.10342   -0.07889
 14 Pd    0.00058    0.00953   -0.00094
 15 O     0.00399    0.00858    0.00696
 16 O    -0.00502    0.00804    0.00244
 17 O    -0.00404    0.07097   -0.40730
 18 O     0.00257    0.00516   -0.00100
 19 Pd    0.00415    0.01255    0.11642
 20 Pd    0.01693   -0.21304   -0.10701
 21 O    -0.13320    0.22148    0.11045
 22 O     0.11705    0.22333    0.10785
 23 O     0.00657   -0.00174   -0.04245
 24 O     0.00042    0.00255    0.89446
 25 Pd   -0.00116   -0.00772   -0.19016
 26 Pd    0.00017   -0.00057    0.34148
 27 O    -1.44709    0.01325   -0.72790
 28 O     1.44740    0.01324   -0.72794
 29 O     0.00126    0.00073   -1.22297
 30 O     0.00006    0.00052    1.13495
 31 Pd   -0.00125   -0.03212    0.28901
 32 Pd   -0.00074   -0.00863    0.57435
 33 O    -1.18713   -0.01697    0.05580
 34 O     1.18672   -0.01781    0.05415
 35 O     0.00376    0.00202   -0.47400
 36 O    -0.00168    0.06548   -0.02584
 37 Pd    0.00763   -0.12993   -0.05309
 38 Pd   -0.00163    0.02241    0.00791
 39 O    -0.00891   -0.00826    0.01959
 40 O     0.00876   -0.01254    0.00250
 41 O     0.00431    0.01042    0.01159
 42 O    -0.00753    0.00435   -0.00131
 43 Pd   -0.04701    0.03616    0.01047
 44 Pd    0.02092   -0.11354    0.24037
 45 O     0.02245   -0.20893    0.05645
 46 O     0.02691   -0.12254    0.13786
 47 O    -0.00846   -0.00919   -0.01095
 48 O    -0.00023    0.01989    0.91594
 49 Pd   -0.00144    0.01940   -0.18549
 50 Pd   -0.00025   -0.03743    0.33968
 51 O    -1.44962   -0.01411   -0.72789
 52 O     1.44995   -0.01408   -0.72798
 53 O     0.00275    0.03934   -1.18366
 54 O     0.00081   -0.00219    1.09055
 55 Pd   -0.00346    0.01315    0.27722
 56 Pd   -0.00057   -0.10273    0.47369
 57 O    -1.19605    0.01117    0.06093
 58 O     1.19538    0.01116    0.06140
 59 O    -0.00164    0.01210   -0.45451
 60 O    -0.00298   -0.04994   -0.00800
 61 Pd    0.00040   -0.03664   -0.07696
 62 Pd   -0.00057   -0.01798    0.00793
 63 O    -0.01175    0.00543    0.00656
 64 O     0.00481    0.00788   -0.00844
 65 O    -0.00320    0.00507   -0.00675
 66 O     0.00106    0.01186   -0.01298
 67 Pd   -0.02806   -0.01386    0.04386
 68 Pd    0.01182    0.01976    0.10869
 69 O    -0.01003   -0.00468    0.00978
 70 O     0.05952   -0.10489    0.03919
 71 O     0.00123   -0.00696   -0.02380
 72 N    -0.05158    0.41559    0.77665
 73 N     0.17357   -0.57843   -0.63018
 74 O    -0.06738    0.18515   -0.31554

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.080165    3.048886   25.939175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.226608    2.434073   25.039305    ( 0.0000,  0.0000,  0.0000)
  74 O      3.306563    4.690306   23.026028    ( 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  00:37:02  -3.33   +inf  -347.224247    4      1      
iter:   2  00:40:51  -1.84  -2.06  -384.342688    36     1      
iter:   3  00:44:41  -2.20  -1.31  -346.596108    37     1      
iter:   4  00:48:31  -3.00  -2.33  -346.350134    4      1      
iter:   5  00:52:20  -3.41  -2.66  -346.292824    3      1      
iter:   6  00:56:11  -4.01  -3.13  -346.291871    3      1      
iter:   7  01:00:00  -4.74  -3.33  -346.289886    3      1      
iter:   8  01:03:48  -4.96  -3.33  -346.288810    3      1      
iter:   9  01:07:36  -5.47  -3.33  -346.287580    2      1      
iter:  10  01:11:22  -5.50  -3.43  -346.285854    3      1      
iter:  11  01:15:12  -5.72  -3.71  -346.285845    3      1      
iter:  12  01:18:55  -5.82  -3.64  -346.285090    3      1      
iter:  13  01:22:45  -6.23  -4.11  -346.285269    3      1      
iter:  14  01:26:30  -6.19  -3.90  -346.285207    3      1      
iter:  15  01:30:20  -6.25  -4.30  -346.285013    2      1      
iter:  16  01:34:07  -6.74  -4.27  -346.285039    2      1      
iter:  17  01:37:47  -7.35  -4.55  -346.285075    2      1      
iter:  18  01:41:28  -7.31  -4.70  -346.285059    2      1      
iter:  19  01:45:02  -7.39  -4.62  -346.285082    2      1      
iter:  20  01:48:42  -7.38  -4.78  -346.285111    2      1      
iter:  21  01:52:15  -7.72  -4.72  -346.285087    2      1      

Converged after 21 iterations.

Dipole moment: (-55.056139, -36.556764, -0.384334) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +31.008906
Potential:     -242.034706
External:        +0.000000
XC:            -156.073433
Entropy (-ST):   -2.189098
Local:          +21.908694
--------------------------
Free energy:   -347.379636
Extrapolated:  -346.285087

Fermi level: -7.18545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.22908    0.13497
  0   343     -7.19163    0.11454
  0   344     -7.18373    0.11015
  0   345     -7.12579    0.07892

  1   342     -7.19267    0.23024
  1   343     -7.15849    0.19245
  1   344     -7.14384    0.17664
  1   345     -7.11661    0.14861



Forces in eV/Ang:
  0 O    -0.00007   -0.02340    0.92406
  1 Pd   -0.00129   -0.00765   -0.18626
  2 Pd   -0.00015    0.03816    0.34035
  3 O    -1.43968    0.00080   -0.73101
  4 O     1.43983    0.00066   -0.73125
  5 O     0.00148   -0.05060   -1.16505
  6 O     0.00038    0.00350    1.08125
  7 Pd   -0.00567    0.01415    0.28747
  8 Pd   -0.00253    0.14101    0.56169
  9 O    -1.17971    0.00479    0.08071
 10 O     1.17984    0.00551    0.08322
 11 O     0.00030   -0.00560   -0.44895
 12 O    -0.00050    0.01438    0.10551
 13 Pd    0.00257    0.10370   -0.07929
 14 Pd    0.00056    0.00956   -0.00204
 15 O     0.00397    0.00855    0.00723
 16 O    -0.00504    0.00800    0.00265
 17 O    -0.00358    0.07120   -0.41172
 18 O     0.00240    0.00554   -0.00042
 19 Pd    0.00418    0.01246    0.11274
 20 Pd    0.01647   -0.21437   -0.10897
 21 O    -0.13221    0.22154    0.11042
 22 O     0.11620    0.22331    0.10779
 23 O     0.00698   -0.00133   -0.04345
 24 O     0.00042    0.00257    0.89535
 25 Pd   -0.00118   -0.00746   -0.18843
 26 Pd    0.00017   -0.00046    0.34318
 27 O    -1.44721    0.01342   -0.72670
 28 O     1.44752    0.01341   -0.72675
 29 O     0.00125    0.00074   -1.22184
 30 O     0.00007    0.00063    1.13254
 31 Pd   -0.00123   -0.03194    0.28887
 32 Pd   -0.00070   -0.00860    0.57425
 33 O    -1.18698   -0.01677    0.05699
 34 O     1.18656   -0.01761    0.05534
 35 O     0.00373    0.00212   -0.47319
 36 O    -0.00175    0.06548   -0.02587
 37 Pd    0.00778   -0.12886   -0.05374
 38 Pd   -0.00164    0.02239    0.00670
 39 O    -0.00890   -0.00805    0.01942
 40 O     0.00875   -0.01221    0.00241
 41 O     0.00453    0.00900    0.01079
 42 O    -0.00701    0.00420   -0.00066
 43 Pd   -0.04475    0.03572    0.00742
 44 Pd    0.01820   -0.11133    0.23946
 45 O     0.01995   -0.20597    0.05926
 46 O     0.02643   -0.12274    0.13843
 47 O    -0.00630   -0.00840   -0.01172
 48 O    -0.00022    0.01982    0.91685
 49 Pd   -0.00145    0.01919   -0.18370
 50 Pd   -0.00025   -0.03765    0.34124
 51 O    -1.44976   -0.01419   -0.72664
 52 O     1.45009   -0.01416   -0.72673
 53 O     0.00270    0.03937   -1.18261
 54 O     0.00081   -0.00243    1.08844
 55 Pd   -0.00345    0.01310    0.27702
 56 Pd   -0.00055   -0.10314    0.47337
 57 O    -1.19593    0.01112    0.06213
 58 O     1.19524    0.01110    0.06258
 59 O    -0.00159    0.01185   -0.45389
 60 O    -0.00291   -0.05110   -0.00743
 61 Pd    0.00027   -0.03577   -0.07768
 62 Pd   -0.00059   -0.01823    0.00689
 63 O    -0.01182    0.00552    0.00660
 64 O     0.00488    0.00782   -0.00831
 65 O    -0.00268    0.00503   -0.00869
 66 O     0.00068    0.01154   -0.01210
 67 Pd   -0.02661   -0.01412    0.04065
 68 Pd    0.01133    0.01777    0.10578
 69 O    -0.00910   -0.00218    0.00976
 70 O     0.05633   -0.09949    0.03941
 71 O     0.00133   -0.00764   -0.02517
 72 N    -0.04336    0.36193    0.64872
 73 N     0.11537   -0.44727   -0.54776
 74 O    -0.06964    0.20551   -0.33241

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.079409    3.049282   25.940020    ( 0.0000,  0.0000,  0.0000)
  73 N      3.222776    2.442973   25.036713    ( 0.0000,  0.0000,  0.0000)
  74 O      3.303047    4.695651   23.026914    ( 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  02:53:39  -3.51   +inf  -346.400719    4      1      
iter:   2  02:57:21  -2.69  -2.49  -352.639836    4      1      
iter:   3  03:01:11  -3.13  -1.68  -346.469794    4      1      
iter:   4  03:04:55  -3.38  -2.44  -346.291921    4      1      
iter:   5  03:08:46  -4.41  -3.26  -346.288312    3      1      
iter:   6  03:12:33  -4.78  -3.34  -346.284825    3      1      
iter:   7  03:16:22  -5.23  -3.75  -346.284189    2      1      
iter:   8  03:20:11  -5.66  -4.00  -346.283917    2      1      
iter:   9  03:23:58  -6.18  -3.96  -346.283882    3      1      
iter:  10  03:27:47  -5.65  -3.98  -346.285026    3      1      
iter:  11  03:31:32  -5.75  -3.50  -346.284217    2      1      
iter:  12  03:35:22  -6.21  -3.95  -346.283818    2      1      
iter:  13  03:39:06  -6.59  -4.06  -346.283744    3      1      
iter:  14  03:42:48  -6.51  -4.50  -346.283834    2      1      
iter:  15  03:46:23  -6.97  -4.33  -346.283810    3      1      
iter:  16  03:50:05  -7.13  -4.47  -346.283869    2      1      
iter:  17  03:53:45  -7.26  -4.41  -346.283767    2      1      
iter:  18  03:57:21  -7.03  -4.59  -346.283758    2      1      
iter:  19  04:01:03  -7.40  -4.82  -346.283735    2      1      

Converged after 19 iterations.

Dipole moment: (-55.055850, -36.556461, -0.386141) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +31.333090
Potential:     -242.285806
External:        +0.000000
XC:            -156.147228
Entropy (-ST):   -2.189334
Local:          +21.910876
--------------------------
Free energy:   -347.378401
Extrapolated:  -346.283735

Fermi level: -7.18770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.23145    0.13504
  0   343     -7.19433    0.11479
  0   344     -7.18643    0.11041
  0   345     -7.12818    0.07899

  1   342     -7.19508    0.23043
  1   343     -7.16043    0.19211
  1   344     -7.14599    0.17654
  1   345     -7.11846    0.14822



Forces in eV/Ang:
  0 O    -0.00007   -0.02329    0.92454
  1 Pd   -0.00128   -0.00762   -0.18734
  2 Pd   -0.00014    0.03826    0.33991
  3 O    -1.44028    0.00082   -0.73141
  4 O     1.44044    0.00068   -0.73164
  5 O     0.00147   -0.05054   -1.16455
  6 O     0.00038    0.00364    1.07554
  7 Pd   -0.00563    0.01421    0.28491
  8 Pd   -0.00252    0.14114    0.56041
  9 O    -1.18012    0.00483    0.07990
 10 O     1.18023    0.00554    0.08239
 11 O     0.00029   -0.00536   -0.44958
 12 O    -0.00052    0.01453    0.10484
 13 Pd    0.00270    0.10402   -0.08211
 14 Pd    0.00049    0.00961   -0.00384
 15 O     0.00383    0.00850    0.00647
 16 O    -0.00496    0.00796    0.00181
 17 O    -0.00310    0.07190   -0.41693
 18 O     0.00228    0.00558    0.00014
 19 Pd    0.00408    0.01310    0.11464
 20 Pd    0.01608   -0.21602   -0.10984
 21 O    -0.13105    0.22220    0.11257
 22 O     0.11524    0.22392    0.10986
 23 O     0.00707   -0.00154   -0.04464
 24 O     0.00042    0.00252    0.89587
 25 Pd   -0.00119   -0.00737   -0.18939
 26 Pd    0.00016   -0.00049    0.34277
 27 O    -1.44784    0.01354   -0.72704
 28 O     1.44815    0.01353   -0.72708
 29 O     0.00128    0.00075   -1.22127
 30 O     0.00008    0.00057    1.12663
 31 Pd   -0.00123   -0.03169    0.28631
 32 Pd   -0.00067   -0.00881    0.57279
 33 O    -1.18742   -0.01656    0.05613
 34 O     1.18700   -0.01740    0.05447
 35 O     0.00369    0.00205   -0.47370
 36 O    -0.00200    0.06541   -0.02744
 37 Pd    0.00798   -0.12748   -0.05598
 38 Pd   -0.00159    0.02219    0.00478
 39 O    -0.00904   -0.00774    0.01849
 40 O     0.00887   -0.01181    0.00140
 41 O     0.00437    0.00711    0.01096
 42 O    -0.00653    0.00383    0.00020
 43 Pd   -0.04272    0.03527    0.00829
 44 Pd    0.01683   -0.10990    0.24084
 45 O     0.01616   -0.20087    0.06615
 46 O     0.02692   -0.12147    0.14234
 47 O    -0.00550   -0.00804   -0.01261
 48 O    -0.00022    0.01981    0.91735
 49 Pd   -0.00146    0.01898   -0.18472
 50 Pd   -0.00025   -0.03772    0.34072
 51 O    -1.45037   -0.01433   -0.72698
 52 O     1.45070   -0.01430   -0.72707
 53 O     0.00266    0.03943   -1.18215
 54 O     0.00081   -0.00251    1.08286
 55 Pd   -0.00344    0.01287    0.27445
 56 Pd   -0.00054   -0.10348    0.47159
 57 O    -1.19630    0.01085    0.06126
 58 O     1.19561    0.01083    0.06172
 59 O    -0.00156    0.01169   -0.45461
 60 O    -0.00283   -0.05259   -0.00753
 61 Pd    0.00013   -0.03540   -0.07977
 62 Pd   -0.00071   -0.01836    0.00491
 63 O    -0.01203    0.00553    0.00567
 64 O     0.00510    0.00767   -0.00921
 65 O    -0.00204    0.00474   -0.01242
 66 O     0.00029    0.01180   -0.01161
 67 Pd   -0.02537   -0.01491    0.04249
 68 Pd    0.01068    0.01694    0.10616
 69 O    -0.00810   -0.00114    0.01119
 70 O     0.05342   -0.09513    0.04018
 71 O     0.00135   -0.00753   -0.02515
 72 N    -0.08954    0.55967    0.93682
 73 N     0.12052   -0.59226   -0.84844
 74 O    -0.06396    0.21380   -0.34127

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                                  
            O    N                
                  O Pd            
          OPd   O     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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.078314    3.051126   25.942974    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218822    2.450998   25.031829    ( 0.0000,  0.0000,  0.0000)
  74 O      3.299522    4.701080   23.027641    ( 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  05:15:49  -3.49   +inf  -346.301928    3      1      
iter:   2  05:19:41  -3.52  -2.93  -347.197886    3      1      
iter:   3  05:23:30  -3.94  -2.05  -346.304290    3      1      
iter:   4  05:27:18  -4.28  -2.96  -346.287690    3      1      
iter:   5  05:31:07  -4.84  -3.85  -346.288086    3      1      
iter:   6  05:34:52  -5.40  -3.69  -346.287467    2      1      
iter:   7  05:38:42  -5.61  -3.98  -346.287642    3      1      
iter:   8  05:42:31  -5.41  -3.91  -346.287062    3      1      
iter:   9  05:46:21  -5.52  -3.99  -346.286952    3      1      
iter:  10  05:50:12  -6.23  -4.07  -346.286811    2      1      
iter:  11  05:54:02  -6.70  -4.54  -346.286801    2      1      
iter:  12  05:57:53  -6.83  -4.29  -346.286795    2      1      
iter:  13  06:01:42  -6.97  -4.47  -346.286720    2      1      
iter:  14  06:05:23  -7.58  -4.42  -346.286785    2      1      

Converged after 14 iterations.

Dipole moment: (-55.055601, -36.560673, -0.378288) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +30.785755
Potential:     -241.832739
External:        +0.000000
XC:            -156.049516
Entropy (-ST):   -2.189530
Local:          +21.904479
--------------------------
Free energy:   -347.381550
Extrapolated:  -346.286785

Fermi level: -7.18228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.22606    0.13505
  0   343     -7.18923    0.11497
  0   344     -7.18133    0.11058
  0   345     -7.12292    0.07907

  1   342     -7.18985    0.23062
  1   343     -7.15479    0.19187
  1   344     -7.14051    0.17647
  1   345     -7.11281    0.14799



Forces in eV/Ang:
  0 O    -0.00007   -0.02337    0.92337
  1 Pd   -0.00127   -0.00771   -0.18765
  2 Pd   -0.00014    0.03811    0.33964
  3 O    -1.44069    0.00075   -0.73057
  4 O     1.44085    0.00061   -0.73079
  5 O     0.00144   -0.05057   -1.16306
  6 O     0.00038    0.00345    1.07124
  7 Pd   -0.00561    0.01419    0.28371
  8 Pd   -0.00249    0.14080    0.55910
  9 O    -1.18008    0.00476    0.07976
 10 O     1.18016    0.00547    0.08223
 11 O     0.00028   -0.00553   -0.44950
 12 O    -0.00045    0.01418    0.10472
 13 Pd    0.00280    0.10446   -0.08195
 14 Pd    0.00044    0.00937   -0.00413
 15 O     0.00414    0.00852    0.00665
 16 O    -0.00534    0.00795    0.00195
 17 O    -0.00290    0.07200   -0.41682
 18 O     0.00206    0.00566    0.00065
 19 Pd    0.00380    0.01313    0.11731
 20 Pd    0.01597   -0.21622   -0.10111
 21 O    -0.12972    0.22231    0.11333
 22 O     0.11414    0.22375    0.11010
 23 O     0.00658   -0.00181   -0.03751
 24 O     0.00043    0.00255    0.89459
 25 Pd   -0.00121   -0.00751   -0.18976
 26 Pd    0.00016   -0.00042    0.34235
 27 O    -1.44823    0.01347   -0.72631
 28 O     1.44855    0.01345   -0.72635
 29 O     0.00130    0.00074   -1.21987
 30 O     0.00010    0.00061    1.12240
 31 Pd   -0.00122   -0.03183    0.28525
 32 Pd   -0.00064   -0.00887    0.57147
 33 O    -1.18729   -0.01672    0.05588
 34 O     1.18685   -0.01756    0.05423
 35 O     0.00366    0.00206   -0.47342
 36 O    -0.00220    0.06554   -0.02806
 37 Pd    0.00795   -0.12734   -0.05609
 38 Pd   -0.00152    0.02215    0.00458
 39 O    -0.00873   -0.00758    0.01891
 40 O     0.00863   -0.01161    0.00168
 41 O     0.00449    0.00586    0.01036
 42 O    -0.00648    0.00402    0.00049
 43 Pd   -0.04175    0.03482    0.01110
 44 Pd    0.01675   -0.11001    0.24134
 45 O     0.01234   -0.19623    0.07455
 46 O     0.02835   -0.12145    0.14471
 47 O    -0.00556   -0.00858   -0.00822
 48 O    -0.00022    0.01993    0.91623
 49 Pd   -0.00147    0.01914   -0.18511
 50 Pd   -0.00025   -0.03764    0.34043
 51 O    -1.45076   -0.01419   -0.72621
 52 O     1.45108   -0.01417   -0.72630
 53 O     0.00262    0.03958   -1.18061
 54 O     0.00081   -0.00238    1.07840
 55 Pd   -0.00343    0.01312    0.27336
 56 Pd   -0.00052   -0.10346    0.46994
 57 O    -1.19615    0.01107    0.06105
 58 O     1.19544    0.01105    0.06151
 59 O    -0.00158    0.01185   -0.45463
 60 O    -0.00275   -0.05421   -0.00678
 61 Pd   -0.00018   -0.03448   -0.07942
 62 Pd   -0.00077   -0.01831    0.00438
 63 O    -0.01169    0.00564    0.00580
 64 O     0.00480    0.00772   -0.00905
 65 O    -0.00181    0.00443   -0.01133
 66 O     0.00007    0.01168   -0.01115
 67 Pd   -0.02478   -0.01492    0.04331
 68 Pd    0.01005    0.01593    0.10927
 69 O    -0.00638    0.00028    0.00840
 70 O     0.05028   -0.08945    0.03437
 71 O     0.00122   -0.00672   -0.02126
 72 N    -0.03913    0.33545    0.64618
 73 N     0.10133   -0.43550   -0.51368
 74 O    -0.06811    0.20637   -0.31284

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O               
          O     O   PdO           
           Pd     Pd              
        O           O             
         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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.077143    3.053913   25.947144    ( 0.0000,  0.0000,  0.0000)
  73 N      3.214682    2.459034   25.026285    ( 0.0000,  0.0000,  0.0000)
  74 O      3.295860    4.706933   23.027384    ( 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  07:43:25  -3.32   +inf  -346.493152    4      1      
iter:   2  07:47:17  -2.47  -2.37  -355.891457    3      1      
iter:   3  07:51:06  -2.95  -1.61  -346.473190    4      1      
iter:   4  07:54:53  -3.50  -2.39  -346.328716    3      1      
iter:   5  07:58:43  -3.78  -2.80  -346.292641    3      1      
iter:   6  08:02:31  -4.41  -3.57  -346.292182    3      1      
iter:   7  08:06:16  -5.04  -3.52  -346.291069    3      1      
iter:   8  08:10:04  -5.35  -3.88  -346.290311    3      1      
iter:   9  08:13:49  -5.27  -3.99  -346.290303    3      1      
iter:  10  08:17:39  -5.37  -3.62  -346.289262    3      1      
iter:  11  08:21:23  -5.86  -3.74  -346.289406    3      1      
iter:  12  08:25:14  -6.29  -4.04  -346.289104    3      1      
iter:  13  08:28:49  -6.38  -4.23  -346.289094    3      1      
iter:  14  08:32:30  -6.45  -4.30  -346.289001    3      1      
iter:  15  08:36:08  -6.48  -4.03  -346.289039    3      1      
iter:  16  08:39:47  -6.71  -4.18  -346.288917    3      1      
iter:  17  08:43:30  -7.13  -4.25  -346.289053    2      1      
iter:  18  08:47:08  -6.81  -4.07  -346.288911    3      1      
iter:  19  08:50:49  -6.74  -4.21  -346.288941    3      1      
iter:  20  08:54:25  -7.00  -4.83  -346.288923    2      1      
iter:  21  08:58:06  -7.20  -4.97  -346.288935    2      1      
iter:  22  09:01:41  -7.86  -4.99  -346.288927    2      1      

Converged after 22 iterations.

Dipole moment: (-55.055216, -36.558732, -0.384255) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +30.217673
Potential:     -241.405567
External:        +0.000000
XC:            -155.913124
Entropy (-ST):   -2.189688
Local:          +21.906935
--------------------------
Free energy:   -347.383771
Extrapolated:  -346.288927

Fermi level: -7.18562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.22934    0.13502
  0   343     -7.19210    0.11471
  0   344     -7.18420    0.11032
  0   345     -7.12605    0.07896

  1   342     -7.19301    0.23043
  1   343     -7.15855    0.19232
  1   344     -7.14402    0.17665
  1   345     -7.11648    0.14832



Forces in eV/Ang:
  0 O    -0.00007   -0.02331    0.92565
  1 Pd   -0.00126   -0.00759   -0.18590
  2 Pd   -0.00014    0.03815    0.34224
  3 O    -1.44037    0.00082   -0.73083
  4 O     1.44053    0.00068   -0.73105
  5 O     0.00140   -0.05050   -1.16515
  6 O     0.00039    0.00346    1.07969
  7 Pd   -0.00559    0.01429    0.28634
  8 Pd   -0.00248    0.14063    0.56168
  9 O    -1.18007    0.00477    0.07982
 10 O     1.18015    0.00547    0.08227
 11 O     0.00024   -0.00556   -0.44921
 12 O    -0.00032    0.01294    0.10485
 13 Pd    0.00262    0.10462   -0.07924
 14 Pd    0.00042    0.00931   -0.00146
 15 O     0.00423    0.00856    0.00733
 16 O    -0.00536    0.00797    0.00265
 17 O    -0.00350    0.07132   -0.41321
 18 O     0.00210    0.00561   -0.00014
 19 Pd    0.00390    0.01276    0.10872
 20 Pd    0.01568   -0.21825   -0.11507
 21 O    -0.13140    0.22191    0.10797
 22 O     0.11615    0.22343    0.10502
 23 O     0.00672   -0.00210   -0.04683
 24 O     0.00043    0.00249    0.89692
 25 Pd   -0.00123   -0.00761   -0.18799
 26 Pd    0.00016   -0.00051    0.34500
 27 O    -1.44797    0.01338   -0.72654
 28 O     1.44828    0.01337   -0.72660
 29 O     0.00129    0.00082   -1.22204
 30 O     0.00013    0.00059    1.13116
 31 Pd   -0.00119   -0.03188    0.28783
 32 Pd   -0.00058   -0.00910    0.57387
 33 O    -1.18740   -0.01676    0.05602
 34 O     1.18695   -0.01760    0.05437
 35 O     0.00373    0.00199   -0.47348
 36 O    -0.00199    0.06543   -0.02720
 37 Pd    0.00811   -0.12502   -0.05350
 38 Pd   -0.00163    0.02180    0.00714
 39 O    -0.00867   -0.00774    0.01930
 40 O     0.00860   -0.01169    0.00229
 41 O     0.00485    0.00307    0.01163
 42 O    -0.00669    0.00423   -0.00020
 43 Pd   -0.04000    0.03440    0.00140
 44 Pd    0.01391   -0.10337    0.22381
 45 O     0.00756   -0.19004    0.07133
 46 O     0.02969   -0.11884    0.13986
 47 O    -0.00534   -0.00653   -0.01575
 48 O    -0.00021    0.01996    0.91852
 49 Pd   -0.00147    0.01902   -0.18340
 50 Pd   -0.00025   -0.03759    0.34291
 51 O    -1.45043   -0.01419   -0.72649
 52 O     1.45076   -0.01416   -0.72658
 53 O     0.00257    0.03956   -1.18258
 54 O     0.00082   -0.00237    1.08711
 55 Pd   -0.00342    0.01315    0.27599
 56 Pd   -0.00052   -0.10347    0.47198
 57 O    -1.19619    0.01105    0.06119
 58 O     1.19547    0.01103    0.06164
 59 O    -0.00166    0.01194   -0.45418
 60 O    -0.00258   -0.05371   -0.00606
 61 Pd   -0.00026   -0.03450   -0.07713
 62 Pd   -0.00069   -0.01817    0.00690
 63 O    -0.01173    0.00596    0.00617
 64 O     0.00486    0.00794   -0.00861
 65 O    -0.00206    0.00581   -0.00786
 66 O     0.00069    0.01179   -0.01169
 67 Pd   -0.02330   -0.01476    0.03640
 68 Pd    0.00955    0.01431    0.09731
 69 O    -0.00683    0.00136    0.00306
 70 O     0.04893   -0.08546    0.02951
 71 O     0.00117   -0.00811   -0.02885
 72 N     0.02334   -0.01411    0.08637
 73 N     0.05326   -0.04441    0.05474
 74 O    -0.05855    0.15339   -0.29850

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O               
          O     O   PdO           
           Pd     Pd              
        O           O             
         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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.076048    3.054668   25.948142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.210938    2.468046   25.023886    ( 0.0000,  0.0000,  0.0000)
  74 O      3.292480    4.711466   23.026980    ( 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  11:15:18  -3.58   +inf  -346.308052    3      1      
iter:   2  11:19:04  -3.46  -2.89  -347.418533    3      1      
iter:   3  11:22:56  -3.92  -2.01  -346.318764    3      1      
iter:   4  11:26:40  -4.13  -2.80  -346.290174    3      1      
iter:   5  11:30:31  -4.92  -3.90  -346.289234    3      1      
iter:   6  11:34:16  -5.22  -4.02  -346.289019    3      1      
iter:   7  11:38:08  -5.71  -3.92  -346.289366    2      1      
iter:   8  11:41:58  -5.87  -3.75  -346.288961    3      1      
iter:   9  11:45:49  -5.78  -4.01  -346.289045    3      1      
iter:  10  11:49:39  -6.13  -4.49  -346.289019    3      1      
iter:  11  11:53:25  -7.10  -4.52  -346.289020    2      1      
iter:  12  11:57:15  -7.11  -4.53  -346.288983    2      1      
iter:  13  12:01:01  -7.16  -4.46  -346.289057    2      1      
iter:  14  12:04:42  -7.08  -4.04  -346.289051    2      1      
iter:  15  12:08:18  -7.46  -4.54  -346.288964    2      1      

Converged after 15 iterations.

Dipole moment: (-55.054766, -36.557630, -0.388212) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +30.499179
Potential:     -241.623649
External:        +0.000000
XC:            -155.980563
Entropy (-ST):   -2.189764
Local:          +21.910950
--------------------------
Free energy:   -347.383846
Extrapolated:  -346.288964

Fermi level: -7.18879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.23257    0.13505
  0   343     -7.19532    0.11474
  0   344     -7.18735    0.11031
  0   345     -7.12914    0.07892

  1   342     -7.19612    0.23036
  1   343     -7.16173    0.19234
  1   344     -7.14726    0.17673
  1   345     -7.11957    0.14825



Forces in eV/Ang:
  0 O    -0.00006   -0.02325    0.92474
  1 Pd   -0.00126   -0.00756   -0.18715
  2 Pd   -0.00013    0.03818    0.33972
  3 O    -1.43995    0.00083   -0.73152
  4 O     1.44012    0.00069   -0.73173
  5 O     0.00136   -0.05045   -1.16521
  6 O     0.00038    0.00352    1.07906
  7 Pd   -0.00558    0.01431    0.28653
  8 Pd   -0.00245    0.14058    0.56195
  9 O    -1.18011    0.00479    0.07981
 10 O     1.18016    0.00548    0.08222
 11 O     0.00022   -0.00549   -0.45002
 12 O    -0.00022    0.01264    0.10398
 13 Pd    0.00269    0.10479   -0.08075
 14 Pd    0.00038    0.00926   -0.00263
 15 O     0.00403    0.00859    0.00680
 16 O    -0.00520    0.00801    0.00209
 17 O    -0.00355    0.07175   -0.41366
 18 O     0.00199    0.00595   -0.00037
 19 Pd    0.00379    0.01363    0.11296
 20 Pd    0.01546   -0.21887   -0.11420
 21 O    -0.13124    0.22221    0.11165
 22 O     0.11618    0.22367    0.10831
 23 O     0.00642   -0.00215   -0.04627
 24 O     0.00043    0.00247    0.89606
 25 Pd   -0.00125   -0.00756   -0.18921
 26 Pd    0.00015   -0.00054    0.34248
 27 O    -1.44755    0.01341   -0.72723
 28 O     1.44786    0.01340   -0.72729
 29 O     0.00129    0.00085   -1.22217
 30 O     0.00013    0.00056    1.13044
 31 Pd   -0.00119   -0.03189    0.28788
 32 Pd   -0.00054   -0.00928    0.57399
 33 O    -1.18744   -0.01677    0.05599
 34 O     1.18698   -0.01762    0.05434
 35 O     0.00370    0.00196   -0.47439
 36 O    -0.00205    0.06528   -0.02785
 37 Pd    0.00808   -0.12422   -0.05530
 38 Pd   -0.00161    0.02168    0.00605
 39 O    -0.00886   -0.00774    0.01916
 40 O     0.00882   -0.01165    0.00205
 41 O     0.00471    0.00167    0.01013
 42 O    -0.00648    0.00434   -0.00051
 43 Pd   -0.03868    0.03352    0.00392
 44 Pd    0.01321   -0.10074    0.21193
 45 O     0.00358   -0.18679    0.08172
 46 O     0.03116   -0.11929    0.14565
 47 O    -0.00514   -0.00685   -0.01462
 48 O    -0.00021    0.01999    0.91761
 49 Pd   -0.00148    0.01887   -0.18462
 50 Pd   -0.00025   -0.03759    0.34036
 51 O    -1.44999   -0.01424   -0.72718
 52 O     1.45032   -0.01421   -0.72727
 53 O     0.00252    0.03958   -1.18262
 54 O     0.00082   -0.00241    1.08663
 55 Pd   -0.00342    0.01319    0.27609
 56 Pd   -0.00049   -0.10357    0.47189
 57 O    -1.19616    0.01104    0.06116
 58 O     1.19544    0.01103    0.06160
 59 O    -0.00163    0.01191   -0.45494
 60 O    -0.00242   -0.05437   -0.00631
 61 Pd   -0.00053   -0.03410   -0.07811
 62 Pd   -0.00069   -0.01819    0.00574
 63 O    -0.01187    0.00616    0.00581
 64 O     0.00505    0.00806   -0.00894
 65 O    -0.00216    0.00542   -0.00702
 66 O     0.00042    0.01140   -0.01196
 67 Pd   -0.02247   -0.01493    0.03919
 68 Pd    0.00896    0.01349    0.10048
 69 O    -0.00591    0.00266    0.00371
 70 O     0.04646   -0.08041    0.02763
 71 O     0.00109   -0.00777   -0.02701
 72 N    -0.01322    0.12358    0.31321
 73 N     0.05565   -0.20832   -0.19769
 74 O    -0.07114    0.13474   -0.29072

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O               
          O     O   PdO           
           Pd     Pd              
        O           O             
         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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.074608    3.056143   25.950519    ( 0.0000,  0.0000,  0.0000)
  73 N      3.207332    2.475547   25.020158    ( 0.0000,  0.0000,  0.0000)
  74 O      3.288896    4.715122   23.026089    ( 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  14:46:24  -3.59   +inf  -346.385427    3      1      
iter:   2  14:50:10  -2.76  -2.53  -352.129724    4      1      
iter:   3  14:53:54  -3.13  -1.70  -346.357260    4      1      
iter:   4  14:57:39  -3.55  -2.63  -346.295714    3      1      
iter:   5  15:01:23  -4.46  -3.37  -346.293682    3      1      
iter:   6  15:05:08  -4.77  -3.31  -346.290430    2      1      
iter:   7  15:08:53  -5.31  -3.84  -346.290264    3      1      
iter:   8  15:12:40  -5.67  -3.78  -346.289866    2      1      
iter:   9  15:16:26  -6.16  -4.07  -346.289801    3      1      
iter:  10  15:20:11  -6.07  -3.94  -346.289524    3      1      
iter:  11  15:23:57  -5.98  -3.98  -346.289294    3      1      
iter:  12  15:27:43  -6.38  -4.61  -346.289301    3      1      
iter:  13  15:31:29  -6.86  -4.29  -346.289387    2      1      
iter:  14  15:35:14  -6.98  -4.48  -346.289322    2      1      
iter:  15  15:38:59  -7.52  -4.76  -346.289340    2      1      

Converged after 15 iterations.

Dipole moment: (-55.054721, -36.561472, -0.379772) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +30.158323
Potential:     -241.332684
External:        +0.000000
XC:            -155.925551
Entropy (-ST):   -2.189746
Local:          +21.905444
--------------------------
Free energy:   -347.384213
Extrapolated:  -346.289340

Fermi level: -7.18289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.22675    0.13509
  0   343     -7.18986    0.11498
  0   344     -7.18179    0.11050
  0   345     -7.12332    0.07896

  1   342     -7.19031    0.23046
  1   343     -7.15554    0.19202
  1   344     -7.14126    0.17662
  1   345     -7.11332    0.14790



Forces in eV/Ang:
  0 O    -0.00006   -0.02321    0.92285
  1 Pd   -0.00125   -0.00757   -0.18742
  2 Pd   -0.00013    0.03818    0.33999
  3 O    -1.44019    0.00082   -0.73136
  4 O     1.44036    0.00067   -0.73157
  5 O     0.00135   -0.05042   -1.16411
  6 O     0.00038    0.00350    1.07612
  7 Pd   -0.00555    0.01433    0.28456
  8 Pd   -0.00242    0.14053    0.56087
  9 O    -1.18018    0.00476    0.07964
 10 O     1.18021    0.00545    0.08203
 11 O     0.00023   -0.00541   -0.45004
 12 O    -0.00021    0.01253    0.10322
 13 Pd    0.00279    0.10508   -0.08240
 14 Pd    0.00031    0.00923   -0.00420
 15 O     0.00405    0.00849    0.00654
 16 O    -0.00529    0.00789    0.00175
 17 O    -0.00309    0.07196   -0.41761
 18 O     0.00175    0.00577    0.00004
 19 Pd    0.00349    0.01360    0.11596
 20 Pd    0.01537   -0.21974   -0.10626
 21 O    -0.13003    0.22313    0.11482
 22 O     0.11521    0.22427    0.11114
 23 O     0.00614   -0.00197   -0.03837
 24 O     0.00043    0.00246    0.89407
 25 Pd   -0.00126   -0.00759   -0.18947
 26 Pd    0.00015   -0.00054    0.34271
 27 O    -1.44778    0.01343   -0.72705
 28 O     1.44810    0.01341   -0.72711
 29 O     0.00133    0.00084   -1.22088
 30 O     0.00015    0.00052    1.12745
 31 Pd   -0.00118   -0.03181    0.28604
 32 Pd   -0.00051   -0.00938    0.57303
 33 O    -1.18747   -0.01668    0.05573
 34 O     1.18701   -0.01753    0.05409
 35 O     0.00367    0.00193   -0.47411
 36 O    -0.00230    0.06518   -0.02961
 37 Pd    0.00813   -0.12375   -0.05706
 38 Pd   -0.00156    0.02168    0.00434
 39 O    -0.00896   -0.00742    0.01833
 40 O     0.00896   -0.01127    0.00123
 41 O     0.00472    0.00081    0.01026
 42 O    -0.00633    0.00400    0.00012
 43 Pd   -0.03758    0.03320    0.00704
 44 Pd    0.01221   -0.09753    0.18601
 45 O     0.00248   -0.18379    0.08584
 46 O     0.03029   -0.12009    0.14419
 47 O    -0.00486   -0.00784   -0.00900
 48 O    -0.00021    0.01998    0.91572
 49 Pd   -0.00149    0.01887   -0.18490
 50 Pd   -0.00025   -0.03760    0.34060
 51 O    -1.45021   -0.01424   -0.72699
 52 O     1.45053   -0.01421   -0.72709
 53 O     0.00249    0.03963   -1.18143
 54 O     0.00082   -0.00237    1.08369
 55 Pd   -0.00341    0.01315    0.27423
 56 Pd   -0.00048   -0.10367    0.47058
 57 O    -1.19618    0.01097    0.06092
 58 O     1.19545    0.01096    0.06137
 59 O    -0.00163    0.01188   -0.45508
 60 O    -0.00240   -0.05552   -0.00656
 61 Pd   -0.00069   -0.03372   -0.07977
 62 Pd   -0.00079   -0.01832    0.00410
 63 O    -0.01209    0.00613    0.00532
 64 O     0.00531    0.00792   -0.00940
 65 O    -0.00167    0.00511   -0.00984
 66 O     0.00016    0.01176   -0.01170
 67 Pd   -0.02167   -0.01481    0.04022
 68 Pd    0.00845    0.01394    0.10460
 69 O    -0.00455    0.00312    0.00557
 70 O     0.04327   -0.07569    0.02713
 71 O     0.00105   -0.00681   -0.02185
 72 N     0.01219   -0.01290    0.13512
 73 N    -0.00362   -0.13578    0.02270
 74 O    -0.07792    0.12056   -0.25863

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 N                
            O    N                
                  O               
          O     O   PdO           
           Pd     Pd              
        O           O             
         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      3.251045    1.654902   16.584932    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.248378   -0.000008   17.808289    ( 0.0000,  0.0000,  0.0000)
  14 Pd    -0.003075    1.635186   17.850722    ( 0.0000,  0.0000,  0.0000)
  15 O      1.241847   -0.000865   17.886348    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260268   -0.001248   17.879313    ( 0.0000,  0.0000,  0.0000)
  17 O      3.273111    1.616857   19.093637    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000171    1.622062   19.869498    ( 0.0000,  0.0000,  0.0000)
  19 Pd    -0.001830   -0.005628   21.109213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.248722    1.618700   21.075327    ( 0.0000,  0.0000,  0.0000)
  21 O      4.475772   -0.025080   21.329552    ( 0.0000,  0.0000,  0.0000)
  22 O      2.025311   -0.024320   21.326464    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000629    1.651046   22.323035    ( 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      3.250083    4.904057   16.565406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.247303    3.293657   17.847942    ( 0.0000,  0.0000,  0.0000)
  38 Pd    -0.001982    4.910044   17.853001    ( 0.0000,  0.0000,  0.0000)
  39 O      1.237853    3.278335   17.843122    ( 0.0000,  0.0000,  0.0000)
  40 O      5.259322    3.280390   17.848945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.242074    4.951772   19.106547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.016525    4.924179   19.870105    ( 0.0000,  0.0000,  0.0000)
  43 Pd    -0.000540    3.270327   21.101463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.249832    4.911888   21.200422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.483880    3.267857   20.999734    ( 0.0000,  0.0000,  0.0000)
  46 O      2.014191    3.270403   20.956575    ( 0.0000,  0.0000,  0.0000)
  47 O      0.001883    4.891751   22.324405    ( 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      3.249515    8.166446   16.569561    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.248762    6.532858   17.816134    ( 0.0000,  0.0000,  0.0000)
  62 Pd    -0.002410    8.180912   17.845946    ( 0.0000,  0.0000,  0.0000)
  63 O      1.237576    6.542757   17.861788    ( 0.0000,  0.0000,  0.0000)
  64 O      5.262307    6.540288   17.855788    ( 0.0000,  0.0000,  0.0000)
  65 O      3.281894    8.179187   19.047258    ( 0.0000,  0.0000,  0.0000)
  66 O      0.023140    8.178552   19.877923    ( 0.0000,  0.0000,  0.0000)
  67 Pd    -0.001466    6.553091   21.116643    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.249249    8.183225   21.026599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.481624    6.578345   21.276648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.018251    6.579364   21.273924    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006562    8.186532   22.338117    ( 0.0000,  0.0000,  0.0000)
  72 N      3.073061    3.056782   25.952085    ( 0.0000,  0.0000,  0.0000)
  73 N      3.203006    2.482932   25.018696    ( 0.0000,  0.0000,  0.0000)
  74 O      3.285088    4.717290   23.024427    ( 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  17:49:58  -3.60   +inf  -346.515683    3      1      
iter:   2  17:53:40  -2.37  -2.35  -356.964508    30     1      
iter:   3  17:57:22  -2.65  -1.59  -346.715841    4      1      
iter:   4  18:01:03  -3.23  -2.24  -346.349135    4      1      
iter:   5  18:04:45  -3.97  -2.72  -346.322822    3      1      
iter:   6  18:08:27  -4.17  -2.80  -346.291827    3      1      
iter:   7  18:12:10  -4.74  -3.53  -346.290350    3      1      
iter:   8  18:15:52  -5.36  -3.63  -346.290123    2      1      
iter:   9  18:19:34  -5.78  -3.86  -346.289756    2      1      
iter:  10  18:23:18  -6.07  -4.15  -346.289852    2      1      
iter:  11  18:27:00  -6.43  -4.19  -346.289636    3      1      
iter:  12  18:30:43  -6.45  -4.05  -346.289596    2      1      
iter:  13  18:34:27  -6.69  -4.17  -346.289547    2      1      
iter:  14  18:38:05  -6.76  -4.52  -346.289544    2      1      
iter:  15  18:41:44  -6.90  -4.46  -346.289513    2      1      
iter:  16  18:45:22  -6.98  -4.74  -346.289592    2      1      
iter:  17  18:49:00  -7.37  -4.69  -346.289498    2      1      
iter:  18  18:52:38  -7.52  -4.67  -346.289572    2      1      

Converged after 18 iterations.

Dipole moment: (-55.054454, -36.559085, -0.385350) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3396733.465800)

Kinetic:        +30.515491
Potential:     -241.628232
External:        +0.000000
XC:            -155.992130
Entropy (-ST):   -2.189518
Local:          +21.910057
--------------------------
Free energy:   -347.384331
Extrapolated:  -346.289572

Fermi level: -7.18690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   342     -7.23077    0.13510
  0   343     -7.19376    0.11492
  0   344     -7.18557    0.11037
  0   345     -7.12735    0.07897

  1   342     -7.19434    0.23048
  1   343     -7.15965    0.19213
  1   344     -7.14532    0.17667
  1   345     -7.11740    0.14797


