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

User:   hao@node503.cluster
Date:   Tue Jan 11 20:22:44 2022
Arch:   x86_64
Pid:    15424
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: -3398776.444983

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: 106.70 MiB
  Calculator: 914.13 MiB
    Density: 21.91 MiB
      Arrays: 4.49 MiB
      Localized functions: 15.72 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: 888.14 MiB
      Arrays psit_nG: 712.29 MiB
      Eigensolver: 171.21 MiB
      Projections: 2.22 MiB
      Projectors: 2.43 MiB

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

Number of atoms: 76
Number of atomic orbitals: 496
Number of bands in calculation: 421
Bands to converge: occupied states only
Number of valence electrons: 694

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                    O             
                  ON              
            O     N               
                                  
          O         Pd            
           Pd   O     O           
        O     O   PdO             
         Pd                       
            Od  PdO               
       Pd     O    Pd   O         
          PdO   O   O             
            O    Pd   O           
        PdO         Pd            
          OPd  Pd   O O           
        O   O     PdO             
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263203    7.211646   23.875728    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285572    4.915084   24.291588    ( 0.0000,  0.0000,  0.0000)
  74 O      3.199603    4.454438   25.337021    ( 0.0000,  0.0000,  0.0000)
  75 O      3.239254    8.106630   24.572422    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:28:56  +0.97   +inf  -615.946219    4      1      
iter:   2  20:33:44  -0.01  -0.95  -534.111139    38     1      
iter:   3  20:38:30  +0.51  -1.00  -969.452529    37     1      
iter:   4  20:43:16  -0.04  -0.85  -449.892645    38     1      
iter:   5  20:48:00  -0.11  -1.11  -395.412663    37     1      
iter:   6  20:52:46  -0.57  -1.25  -382.964204    38     1      
iter:   7  20:57:31  -0.96  -1.31  -365.715626    4      1      
iter:   8  21:02:16  -1.53  -1.42  -364.557453    37     1      
iter:   9  21:07:03  -1.87  -1.42  -365.264764    4      1      
iter:  10  21:11:49  -2.04  -1.41  -359.100406    37     1      
iter:  11  21:16:35  -1.82  -1.45  -362.665238    37     1      
iter:  12  21:21:21  -1.89  -1.43  -360.351541    37     1      
iter:  13  21:26:07  -1.85  -1.49  -361.019993    4      1      
iter:  14  21:30:52  -2.11  -1.49  -355.483771    3      1      
iter:  15  21:35:37  -2.06  -1.57  -353.915990    4      1      
iter:  16  21:40:23  -2.57  -1.66  -353.778211    4      1      
iter:  17  21:45:09  -2.06  -1.66  -352.680794    4      1      
iter:  18  21:49:54  -2.52  -1.91  -352.625723    5      1      
iter:  19  21:54:39  -2.29  -1.86  -356.837872    4      1      
iter:  20  21:59:25  -2.22  -1.72  -352.250672    3      1      
iter:  21  22:04:10  -2.56  -2.14  -352.157550    4      1      
iter:  22  22:08:55  -2.84  -2.30  -352.002619    4      1      
iter:  23  22:13:39  -3.04  -2.42  -352.013129    3      1      
iter:  24  22:18:23  -3.37  -2.41  -351.981632    3      1      
iter:  25  22:23:08  -3.44  -2.46  -351.940537    3      1      
iter:  26  22:27:52  -3.42  -2.58  -351.930863    3      1      
iter:  27  22:32:36  -3.43  -2.68  -351.914764    3      1      
iter:  28  22:37:20  -3.38  -2.91  -351.934902    3      1      
iter:  29  22:42:05  -4.05  -2.73  -351.915648    3      1      
iter:  30  22:46:48  -4.06  -2.95  -351.908897    2      1      
iter:  31  22:51:33  -4.26  -3.13  -351.915391    3      1      
iter:  32  22:56:18  -4.37  -3.05  -351.908667    3      1      
iter:  33  23:01:03  -4.58  -3.09  -351.907362    2      1      
iter:  34  23:05:48  -4.59  -3.14  -351.907085    2      1      
iter:  35  23:10:33  -4.72  -3.27  -351.908125    2      1      
iter:  36  23:15:18  -5.15  -3.32  -351.908270    2      1      
iter:  37  23:20:04  -5.23  -3.25  -351.906953    3      1      
iter:  38  23:24:48  -5.16  -3.27  -351.910353    3      1      
iter:  39  23:29:32  -5.41  -3.48  -351.910111    2      1      
iter:  40  23:34:17  -5.45  -3.53  -351.909093    2      1      
iter:  41  23:39:02  -5.58  -3.70  -351.909495    2      1      
iter:  42  23:43:46  -5.52  -3.74  -351.908589    2      1      
iter:  43  23:48:30  -5.82  -3.86  -351.908374    3      1      
iter:  44  23:53:15  -6.04  -3.87  -351.909126    3      1      
iter:  45  23:57:59  -6.08  -3.74  -351.908835    2      1      
iter:  46  00:02:43  -6.23  -4.09  -351.908613    2      1      
iter:  47  00:07:28  -6.27  -4.17  -351.909023    2      1      
iter:  48  00:12:12  -6.72  -4.10  -351.908874    2      1      
iter:  49  00:16:57  -6.61  -4.16  -351.908929    2      1      
iter:  50  00:21:41  -6.64  -4.15  -351.908952    2      1      
iter:  51  00:26:26  -6.94  -4.05  -351.908814    2      1      
iter:  52  00:31:10  -7.18  -4.21  -351.908853    2      1      
iter:  53  00:35:51  -7.25  -4.24  -351.908789    2      1      
iter:  54  00:40:32  -7.49  -4.27  -351.908847    2      1      

Converged after 54 iterations.

Dipole moment: (-56.961794, -50.311267, 1.243898) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +45.180406
Potential:     -256.231570
External:        +0.000000
XC:            -162.048414
Entropy (-ST):   -2.216782
Local:          +22.299122
--------------------------
Free energy:   -353.017238
Extrapolated:  -351.908847

Fermi level: -5.81346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.84922    0.13077
  0   346     -5.84418    0.12804
  0   347     -5.82855    0.11948
  0   348     -5.77527    0.09015

  1   345     -5.80466    0.21245
  1   346     -5.78732    0.19334
  1   347     -5.77896    0.18426
  1   348     -5.76831    0.17289



Forces in eV/Ang:
  0 O    -0.00019   -0.02088    0.87629
  1 Pd   -0.00002   -0.00074   -0.13174
  2 Pd   -0.00030    0.04002    0.34737
  3 O    -1.44050   -0.00066   -0.73514
  4 O     1.44047   -0.00063   -0.73517
  5 O     0.00043   -0.00387   -1.18503
  6 O     0.00059    0.00410    1.09498
  7 Pd    0.00097   -0.02041    0.28736
  8 Pd    0.00181   -0.03754    0.56432
  9 O    -1.16315    0.00119    0.04605
 10 O     1.16291   -0.00014    0.04540
 11 O    -0.00379    0.02665   -0.36676
 12 O    -0.00557    0.22772   -0.12442
 13 Pd    0.00184   -0.08987   -0.07075
 14 Pd    0.00050    0.09433   -0.01616
 15 O     0.04617   -0.02117    0.00651
 16 O    -0.03777   -0.01882    0.01362
 17 O     0.00019   -0.00009   -0.08889
 18 O     0.00966   -0.03035    0.01326
 19 Pd   -0.00975    0.05132   -0.23189
 20 Pd    0.00025    0.08079   -0.06027
 21 O    -0.12551   -0.35548    0.55580
 22 O     0.13449   -0.36795    0.56356
 23 O    -0.00187   -0.03074    0.15490
 24 O     0.00014   -0.00152    0.85591
 25 Pd    0.00002   -0.03684   -0.12722
 26 Pd   -0.00015   -0.00146    0.34414
 27 O    -1.44935    0.01399   -0.73441
 28 O     1.44930    0.01392   -0.73437
 29 O    -0.00140   -0.03627   -1.16143
 30 O     0.00028   -0.00119    1.15560
 31 Pd   -0.00020   -0.02655    0.24583
 32 Pd   -0.00031    0.11762    0.58469
 33 O    -1.21645   -0.01359    0.10812
 34 O     1.21685   -0.01004    0.10908
 35 O     0.00118   -0.00969   -0.36872
 36 O     0.02034   -0.17670   -0.11416
 37 Pd   -0.00073    0.01133   -0.14823
 38 Pd   -0.00014   -0.02302   -0.01423
 39 O    -0.04374   -0.01862    0.00518
 40 O     0.04390   -0.01956    0.00819
 41 O     0.00008    0.00245   -0.15085
 42 O     0.00193    0.00045    0.01388
 43 Pd   -0.00009   -0.00266   -0.11151
 44 Pd   -0.00581   -0.15656   -0.12000
 45 O    -0.03421   -0.02921    0.02785
 46 O     0.04460   -0.02138    0.04384
 47 O    -0.00111    0.03817    0.27545
 48 O    -0.00013    0.01770    0.87923
 49 Pd    0.00045    0.04964   -0.13190
 50 Pd   -0.00008   -0.03941    0.35062
 51 O    -1.44853   -0.01293   -0.73377
 52 O     1.44853   -0.01293   -0.73374
 53 O    -0.00020    0.01043   -1.18301
 54 O    -0.00000    0.00023    1.08489
 55 Pd    0.00001    0.03579    0.26609
 56 Pd    0.00060   -0.00055    0.49258
 57 O    -1.19220    0.02290    0.06443
 58 O     1.19358    0.02033    0.06572
 59 O    -0.00455    0.01234   -0.37210
 60 O     0.00120   -0.00949    0.23601
 61 Pd   -0.00078    0.02732   -0.07327
 62 Pd   -0.00362   -0.00001    0.00700
 63 O     0.03712    0.00221    0.00366
 64 O    -0.03403    0.00172    0.00590
 65 O    -0.00086    0.08258   -0.32360
 66 O     0.00568    0.00353    0.00970
 67 Pd    0.00117    0.03703   -0.27821
 68 Pd   -0.00613   -0.28070   -1.24930
 69 O    -0.06276    0.27048    0.44675
 70 O     0.05994    0.30423    0.46954
 71 O    -0.00469   -0.04124    0.25163
 72 N     0.04959    0.09633   -1.23630
 73 N    -0.06798   -0.24237    0.44724
 74 O     0.02325    0.22870   -0.38183
 75 O    -0.03346    0.38269    1.03694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263312    7.212043   23.878014    ( 0.0000,  0.0000,  0.0000)
  73 N      3.283761    4.912978   24.298504    ( 0.0000,  0.0000,  0.0000)
  74 O      3.199168    4.457029   25.331138    ( 0.0000,  0.0000,  0.0000)
  75 O      3.239591    8.108835   24.573216    ( 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  00:51:34  -3.22   +inf  -352.353517    4      1      
iter:   2  00:56:20  -2.61  -2.44  -356.032411    34     1      
iter:   3  01:01:05  -2.77  -1.74  -353.174851    4      1      
iter:   4  01:05:50  -3.28  -2.00  -352.004016    4      1      
iter:   5  01:10:35  -3.94  -2.65  -351.937727    3      1      
iter:   6  01:15:21  -4.17  -3.07  -351.910487    3      1      
iter:   7  01:20:07  -4.71  -2.98  -351.910093    3      1      
iter:   8  01:24:52  -5.20  -3.59  -351.908188    3      1      
iter:   9  01:29:38  -5.35  -3.49  -351.909032    3      1      
iter:  10  01:34:24  -5.51  -3.34  -351.906263    3      1      
iter:  11  01:39:11  -5.16  -3.81  -351.905534    2      1      
iter:  12  01:43:57  -4.86  -3.56  -351.907169    3      1      
iter:  13  01:48:42  -5.39  -3.75  -351.905072    3      1      
iter:  14  01:53:28  -5.68  -4.03  -351.905377    2      1      
iter:  15  01:58:13  -5.76  -4.25  -351.905701    2      1      
iter:  16  02:02:58  -6.24  -4.11  -351.905583    2      1      
iter:  17  02:07:44  -6.46  -4.31  -351.905375    2      1      
iter:  18  02:12:30  -6.94  -4.44  -351.905589    2      1      
iter:  19  02:17:14  -7.26  -4.63  -351.905348    2      1      
iter:  20  02:21:58  -7.19  -4.34  -351.905474    2      1      
iter:  21  02:26:43  -7.12  -4.64  -351.905490    2      1      
iter:  22  02:31:27  -7.47  -4.76  -351.905768    2      1      

Converged after 22 iterations.

Dipole moment: (-56.963065, -50.321901, 1.288224) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +48.205370
Potential:     -258.785867
External:        +0.000000
XC:            -162.515241
Entropy (-ST):   -2.215547
Local:          +22.297742
--------------------------
Free energy:   -353.013542
Extrapolated:  -351.905768

Fermi level: -5.77619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81210    0.13085
  0   346     -5.80712    0.12816
  0   347     -5.79149    0.11960
  0   348     -5.73844    0.09038

  1   345     -5.76772    0.21282
  1   346     -5.75002    0.19331
  1   347     -5.74163    0.18420
  1   348     -5.73093    0.17278



Forces in eV/Ang:
  0 O    -0.00019   -0.02086    0.87535
  1 Pd   -0.00003   -0.00082   -0.13388
  2 Pd   -0.00030    0.03989    0.34680
  3 O    -1.44177   -0.00069   -0.73743
  4 O     1.44175   -0.00067   -0.73746
  5 O     0.00043   -0.00382   -1.18535
  6 O     0.00061    0.00397    1.09455
  7 Pd    0.00096   -0.02047    0.28511
  8 Pd    0.00182   -0.03804    0.56154
  9 O    -1.16354    0.00118    0.04557
 10 O     1.16330   -0.00014    0.04493
 11 O    -0.00382    0.02635   -0.36791
 12 O    -0.00554    0.22708   -0.12292
 13 Pd    0.00186   -0.08945   -0.06840
 14 Pd    0.00050    0.09418   -0.01501
 15 O     0.04474   -0.02123    0.00788
 16 O    -0.03633   -0.01888    0.01499
 17 O     0.00037    0.00035   -0.09510
 18 O     0.00974   -0.03036    0.01490
 19 Pd   -0.00972    0.05143   -0.22611
 20 Pd    0.00027    0.07756   -0.05664
 21 O    -0.12800   -0.35484    0.56088
 22 O     0.13695   -0.36734    0.56888
 23 O    -0.00184   -0.02918    0.16709
 24 O     0.00014   -0.00151    0.85490
 25 Pd    0.00002   -0.03693   -0.12942
 26 Pd   -0.00015   -0.00143    0.34355
 27 O    -1.45064    0.01387   -0.73679
 28 O     1.45059    0.01380   -0.73675
 29 O    -0.00139   -0.03629   -1.16166
 30 O     0.00030   -0.00112    1.15525
 31 Pd   -0.00020   -0.02667    0.24345
 32 Pd   -0.00033    0.11798    0.58173
 33 O    -1.21675   -0.01376    0.10750
 34 O     1.21716   -0.01021    0.10845
 35 O     0.00120   -0.00953   -0.36995
 36 O     0.02031   -0.17592   -0.11230
 37 Pd   -0.00078    0.01145   -0.14512
 38 Pd   -0.00009   -0.02299   -0.01309
 39 O    -0.04509   -0.01879    0.00660
 40 O     0.04525   -0.01974    0.00966
 41 O    -0.00017    0.00224   -0.15882
 42 O     0.00197    0.00042    0.01470
 43 Pd   -0.00006   -0.00474   -0.10695
 44 Pd   -0.00531   -0.15358   -0.11797
 45 O    -0.03689   -0.02884    0.03576
 46 O     0.04717   -0.02102    0.05173
 47 O    -0.00080    0.03613    0.29249
 48 O    -0.00013    0.01767    0.87832
 49 Pd    0.00045    0.04981   -0.13409
 50 Pd   -0.00008   -0.03932    0.35004
 51 O    -1.44981   -0.01278   -0.73610
 52 O     1.44981   -0.01278   -0.73607
 53 O    -0.00019    0.01039   -1.18338
 54 O     0.00001    0.00030    1.08428
 55 Pd    0.00000    0.03597    0.26380
 56 Pd    0.00061   -0.00038    0.49021
 57 O    -1.19257    0.02306    0.06398
 58 O     1.19395    0.02049    0.06526
 59 O    -0.00466    0.01244   -0.37312
 60 O     0.00119   -0.00959    0.23707
 61 Pd   -0.00085    0.02649   -0.07098
 62 Pd   -0.00364    0.00002    0.00814
 63 O     0.03547    0.00241    0.00507
 64 O    -0.03237    0.00194    0.00730
 65 O    -0.00082    0.08251   -0.33021
 66 O     0.00622    0.00348    0.01100
 67 Pd    0.00120    0.03936   -0.27462
 68 Pd   -0.00613   -0.28103   -1.23839
 69 O    -0.06394    0.26998    0.45127
 70 O     0.06106    0.30355    0.47460
 71 O    -0.00460   -0.04085    0.26125
 72 N     0.04561    0.09147   -1.25001
 73 N     0.04792    0.32341   -0.82957
 74 O    -0.06960   -0.30797    0.83274
 75 O    -0.03420    0.36990    1.03746

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263395    7.212391   23.880437    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282878    4.915869   24.294296    ( 0.0000,  0.0000,  0.0000)
  74 O      3.197859    4.454918   25.335828    ( 0.0000,  0.0000,  0.0000)
  75 O      3.239950    8.111053   24.573997    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:09:54  -3.13   +inf  -353.160521    4      1      
iter:   2  03:14:40  -1.89  -2.04  -382.592757    37     1      
iter:   3  03:19:26  -2.06  -1.37  -354.389064    3      1      
iter:   4  03:24:14  -2.42  -1.88  -354.222816    37     1      
iter:   5  03:28:58  -2.71  -1.92  -352.250182    4      1      
iter:   6  03:33:44  -3.39  -2.34  -352.050434    3      1      
iter:   7  03:38:28  -3.32  -2.65  -352.204305    4      1      
iter:   8  03:43:13  -3.46  -2.29  -351.947350    4      1      
iter:   9  03:47:58  -4.23  -2.92  -351.921253    3      1      
iter:  10  03:52:42  -4.77  -3.24  -351.917830    3      1      
iter:  11  03:57:26  -5.04  -3.22  -351.917915    3      1      
iter:  12  04:02:10  -5.27  -3.22  -351.911423    3      1      
iter:  13  04:06:55  -5.19  -3.45  -351.914229    2      1      
iter:  14  04:11:40  -5.50  -3.17  -351.910760    3      1      
iter:  15  04:16:24  -5.17  -3.62  -351.907258    3      1      
iter:  16  04:21:09  -5.52  -3.83  -351.906657    3      1      
iter:  17  04:25:54  -5.68  -3.81  -351.907231    3      1      
iter:  18  04:30:39  -5.87  -4.01  -351.906362    2      1      
iter:  19  04:35:23  -6.27  -4.34  -351.907047    2      1      
iter:  20  04:40:10  -6.26  -4.13  -351.906645    2      1      
iter:  21  04:44:53  -6.70  -3.93  -351.906859    2      1      
iter:  22  04:49:35  -6.92  -4.59  -351.906833    2      1      
iter:  23  04:54:16  -7.10  -4.61  -351.907218    2      1      
iter:  24  04:58:57  -7.43  -4.51  -351.907023    2      1      

Converged after 24 iterations.

Dipole moment: (-56.963155, -50.314144, 1.253121) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +46.869425
Potential:     -257.720313
External:        +0.000000
XC:            -162.210206
Entropy (-ST):   -2.217499
Local:          +22.262821
--------------------------
Free energy:   -353.015772
Extrapolated:  -351.907023

Fermi level: -5.80520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.84091    0.13074
  0   346     -5.83594    0.12806
  0   347     -5.82030    0.11949
  0   348     -5.76699    0.09014

  1   345     -5.79638    0.21243
  1   346     -5.77908    0.19336
  1   347     -5.77071    0.18428
  1   348     -5.76007    0.17292



Forces in eV/Ang:
  0 O    -0.00019   -0.02080    0.87483
  1 Pd   -0.00003   -0.00071   -0.13182
  2 Pd   -0.00030    0.04002    0.34740
  3 O    -1.44029   -0.00066   -0.73661
  4 O     1.44026   -0.00063   -0.73664
  5 O     0.00042   -0.00379   -1.18464
  6 O     0.00060    0.00413    1.09774
  7 Pd    0.00096   -0.02043    0.28728
  8 Pd    0.00181   -0.03773    0.56245
  9 O    -1.16275    0.00121    0.04641
 10 O     1.16251   -0.00012    0.04577
 11 O    -0.00381    0.02657   -0.36713
 12 O    -0.00555    0.22734   -0.12425
 13 Pd    0.00185   -0.08927   -0.06931
 14 Pd    0.00051    0.09418   -0.01647
 15 O     0.04492   -0.02119    0.00800
 16 O    -0.03652   -0.01883    0.01509
 17 O     0.00038    0.00032   -0.09389
 18 O     0.00972   -0.03034    0.01363
 19 Pd   -0.00965    0.05103   -0.22938
 20 Pd    0.00026    0.07990   -0.05566
 21 O    -0.12835   -0.35576    0.55993
 22 O     0.13730   -0.36824    0.56782
 23 O    -0.00185   -0.03043    0.16077
 24 O     0.00014   -0.00152    0.85443
 25 Pd    0.00002   -0.03680   -0.12732
 26 Pd   -0.00015   -0.00146    0.34419
 27 O    -1.44919    0.01391   -0.73589
 28 O     1.44913    0.01384   -0.73585
 29 O    -0.00138   -0.03625   -1.16099
 30 O     0.00028   -0.00119    1.15833
 31 Pd   -0.00020   -0.02659    0.24560
 32 Pd   -0.00032    0.11777    0.58280
 33 O    -1.21591   -0.01369    0.10826
 34 O     1.21632   -0.01014    0.10922
 35 O     0.00119   -0.00959   -0.36916
 36 O     0.02033   -0.17638   -0.11383
 37 Pd   -0.00077    0.01124   -0.14639
 38 Pd   -0.00011   -0.02300   -0.01475
 39 O    -0.04518   -0.01869    0.00688
 40 O     0.04534   -0.01963    0.00991
 41 O    -0.00020    0.00216   -0.15753
 42 O     0.00196    0.00050    0.01377
 43 Pd   -0.00007   -0.00346   -0.10959
 44 Pd   -0.00558   -0.15650   -0.12076
 45 O    -0.03752   -0.02903    0.03077
 46 O     0.04786   -0.02133    0.04668
 47 O    -0.00105    0.03677    0.28110
 48 O    -0.00013    0.01760    0.87782
 49 Pd    0.00045    0.04956   -0.13199
 50 Pd   -0.00008   -0.03940    0.35066
 51 O    -1.44835   -0.01285   -0.73525
 52 O     1.44835   -0.01285   -0.73522
 53 O    -0.00019    0.01037   -1.18256
 54 O     0.00001    0.00020    1.08755
 55 Pd   -0.00000    0.03585    0.26597
 56 Pd    0.00061   -0.00058    0.49063
 57 O    -1.19180    0.02297    0.06481
 58 O     1.19318    0.02040    0.06609
 59 O    -0.00464    0.01230   -0.37252
 60 O     0.00120   -0.00960    0.23618
 61 Pd   -0.00081    0.02722   -0.07214
 62 Pd   -0.00357   -0.00004    0.00674
 63 O     0.03564    0.00231    0.00497
 64 O    -0.03255    0.00184    0.00718
 65 O    -0.00086    0.08198   -0.32892
 66 O     0.00603    0.00348    0.00944
 67 Pd    0.00132    0.03813   -0.27787
 68 Pd   -0.00636   -0.27853   -1.24505
 69 O    -0.06492    0.27187    0.44889
 70 O     0.06221    0.30545    0.47204
 71 O    -0.00467   -0.04007    0.25616
 72 N     0.03703    0.16904   -1.21428
 73 N    -0.02139   -0.13509    0.15482
 74 O    -0.00071    0.08895   -0.08630
 75 O    -0.03517    0.28448    0.99409

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263393    7.213904   23.883422    ( 0.0000,  0.0000,  0.0000)
  73 N      3.281445    4.916483   24.295135    ( 0.0000,  0.0000,  0.0000)
  74 O      3.196585    4.454585   25.336062    ( 0.0000,  0.0000,  0.0000)
  75 O      3.240378    8.112784   24.574874    ( 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  05:09:53  -4.20   +inf  -351.981115    3      1      
iter:   2  05:14:39  -2.87  -2.58  -356.276585    3      1      
iter:   3  05:19:25  -3.23  -1.75  -351.937733    3      1      
iter:   4  05:24:09  -3.68  -2.80  -351.915380    3      1      
iter:   5  05:28:54  -4.54  -3.35  -351.907912    3      1      
iter:   6  05:33:41  -4.88  -3.64  -351.905628    2      1      
iter:   7  05:38:26  -5.40  -3.92  -351.905138    2      1      
iter:   8  05:43:12  -5.79  -4.27  -351.904969    2      1      
iter:   9  05:47:57  -6.39  -4.52  -351.904984    2      1      
iter:  10  05:52:43  -6.60  -4.25  -351.904849    2      1      
iter:  11  05:57:28  -6.85  -4.64  -351.905147    2      1      
iter:  12  06:02:12  -7.19  -4.48  -351.904737    2      1      
iter:  13  06:06:54  -7.17  -4.65  -351.904824    2      1      
iter:  14  06:11:36  -7.31  -4.61  -351.904713    2      1      
iter:  15  06:16:18  -7.48  -4.74  -351.904752    2      1      

Converged after 15 iterations.

Dipole moment: (-56.963200, -50.310571, 1.257418) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +47.042438
Potential:     -257.868994
External:        +0.000000
XC:            -162.256022
Entropy (-ST):   -2.217934
Local:          +22.286793
--------------------------
Free energy:   -353.013720
Extrapolated:  -351.904752

Fermi level: -5.80148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.83729    0.13079
  0   346     -5.83232    0.12811
  0   347     -5.81661    0.11950
  0   348     -5.76330    0.09015

  1   345     -5.79263    0.21240
  1   346     -5.77532    0.19332
  1   347     -5.76702    0.18431
  1   348     -5.75633    0.17290



Forces in eV/Ang:
  0 O    -0.00019   -0.02088    0.87618
  1 Pd   -0.00003   -0.00078   -0.13238
  2 Pd   -0.00030    0.03990    0.34744
  3 O    -1.44131   -0.00072   -0.73662
  4 O     1.44129   -0.00070   -0.73665
  5 O     0.00042   -0.00386   -1.18502
  6 O     0.00060    0.00405    1.09657
  7 Pd    0.00096   -0.02054    0.28638
  8 Pd    0.00181   -0.03778    0.56237
  9 O    -1.16382    0.00113    0.04548
 10 O     1.16358   -0.00020    0.04484
 11 O    -0.00380    0.02645   -0.36895
 12 O    -0.00554    0.22765   -0.12369
 13 Pd    0.00187   -0.08946   -0.07060
 14 Pd    0.00049    0.09416   -0.01639
 15 O     0.04503   -0.02122    0.00762
 16 O    -0.03662   -0.01888    0.01471
 17 O     0.00033    0.00031   -0.09494
 18 O     0.00970   -0.03019    0.01377
 19 Pd   -0.00964    0.05160   -0.22666
 20 Pd    0.00028    0.08009   -0.05786
 21 O    -0.12749   -0.35536    0.56031
 22 O     0.13647   -0.36793    0.56818
 23 O    -0.00187   -0.03078    0.16213
 24 O     0.00014   -0.00145    0.85574
 25 Pd    0.00002   -0.03684   -0.12792
 26 Pd   -0.00015   -0.00138    0.34423
 27 O    -1.45018    0.01392   -0.73596
 28 O     1.45012    0.01384   -0.73592
 29 O    -0.00138   -0.03621   -1.16135
 30 O     0.00028   -0.00113    1.15725
 31 Pd   -0.00021   -0.02660    0.24474
 32 Pd   -0.00032    0.11777    0.58283
 33 O    -1.21700   -0.01370    0.10728
 34 O     1.21741   -0.01015    0.10824
 35 O     0.00119   -0.00952   -0.37096
 36 O     0.02031   -0.17682   -0.11351
 37 Pd   -0.00079    0.01142   -0.14720
 38 Pd   -0.00010   -0.02294   -0.01451
 39 O    -0.04497   -0.01865    0.00643
 40 O     0.04513   -0.01961    0.00946
 41 O    -0.00016    0.00203   -0.15795
 42 O     0.00193    0.00028    0.01382
 43 Pd   -0.00013   -0.00350   -0.10691
 44 Pd   -0.00535   -0.15546   -0.11954
 45 O    -0.03581   -0.02939    0.03137
 46 O     0.04617   -0.02191    0.04705
 47 O    -0.00095    0.03664    0.28240
 48 O    -0.00013    0.01764    0.87916
 49 Pd    0.00045    0.04966   -0.13257
 50 Pd   -0.00008   -0.03936    0.35074
 51 O    -1.44938   -0.01279   -0.73527
 52 O     1.44937   -0.01279   -0.73524
 53 O    -0.00019    0.01041   -1.18263
 54 O     0.00001    0.00023    1.08631
 55 Pd    0.00000    0.03597    0.26510
 56 Pd    0.00061   -0.00060    0.49054
 57 O    -1.19289    0.02307    0.06386
 58 O     1.19427    0.02051    0.06514
 59 O    -0.00460    0.01234   -0.37433
 60 O     0.00119   -0.00976    0.23712
 61 Pd   -0.00082    0.02736   -0.07340
 62 Pd   -0.00362   -0.00008    0.00667
 63 O     0.03580    0.00236    0.00471
 64 O    -0.03270    0.00191    0.00692
 65 O    -0.00079    0.08134   -0.32838
 66 O     0.00590    0.00351    0.00974
 67 Pd    0.00136    0.03748   -0.27546
 68 Pd   -0.00664   -0.27607   -1.25229
 69 O    -0.06433    0.27163    0.44904
 70 O     0.06158    0.30550    0.47165
 71 O    -0.00460   -0.03951    0.25802
 72 N     0.03238    0.06943   -1.27769
 73 N    -0.00600   -0.10977    0.11424
 74 O    -0.01062    0.07258   -0.06907
 75 O    -0.03689    0.35100    1.05853

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263287    7.217643   23.893956    ( 0.0000,  0.0000,  0.0000)
  73 N      3.276667    4.918920   24.297691    ( 0.0000,  0.0000,  0.0000)
  74 O      3.191983    4.453188   25.336755    ( 0.0000,  0.0000,  0.0000)
  75 O      3.241881    8.119463   24.578087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:00:10  -3.26   +inf  -351.927056    3      1      
iter:   2  07:04:56  -3.50  -2.87  -352.391632    4      1      
iter:   3  07:09:42  -3.71  -2.20  -351.971909    3      1      
iter:   4  07:14:27  -4.20  -2.52  -351.899884    3      1      
iter:   5  07:19:14  -4.78  -3.57  -351.897269    3      1      
iter:   6  07:24:04  -5.09  -3.66  -351.896971    3      1      
iter:   7  07:28:50  -5.52  -3.95  -351.895959    3      1      
iter:   8  07:33:34  -5.65  -4.00  -351.896934    3      1      
iter:   9  07:38:18  -5.65  -3.96  -351.896040    2      1      
iter:  10  07:43:03  -6.17  -4.32  -351.896206    2      1      
iter:  11  07:47:47  -6.56  -4.26  -351.896102    2      1      
iter:  12  07:52:32  -6.88  -4.40  -351.895996    2      1      
iter:  13  07:57:18  -6.60  -4.49  -351.895661    2      1      
iter:  14  08:02:03  -7.01  -4.26  -351.896233    2      1      
iter:  15  08:06:47  -6.88  -4.81  -351.896004    2      1      
iter:  16  08:11:31  -7.03  -4.92  -351.896025    2      1      
iter:  17  08:16:16  -7.33  -4.46  -351.896008    2      1      
iter:  18  08:21:01  -7.54  -4.83  -351.896148    2      1      

Converged after 18 iterations.

Dipole moment: (-56.964477, -50.301781, 1.265509) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +47.340799
Potential:     -258.101502
External:        +0.000000
XC:            -162.309151
Entropy (-ST):   -2.219379
Local:          +22.283395
--------------------------
Free energy:   -353.005837
Extrapolated:  -351.896148

Fermi level: -5.79492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.83073    0.13079
  0   346     -5.82580    0.12813
  0   347     -5.81006    0.11951
  0   348     -5.75652    0.09004

  1   345     -5.78619    0.21253
  1   346     -5.76875    0.19331
  1   347     -5.76039    0.18423
  1   348     -5.74978    0.17290



Forces in eV/Ang:
  0 O    -0.00019   -0.02096    0.87536
  1 Pd   -0.00004   -0.00078   -0.13313
  2 Pd   -0.00030    0.03980    0.34814
  3 O    -1.44159   -0.00082   -0.73703
  4 O     1.44157   -0.00079   -0.73706
  5 O     0.00043   -0.00390   -1.18526
  6 O     0.00060    0.00391    1.09710
  7 Pd    0.00096   -0.02069    0.28664
  8 Pd    0.00181   -0.03778    0.56318
  9 O    -1.16378    0.00103    0.04599
 10 O     1.16353   -0.00030    0.04535
 11 O    -0.00382    0.02629   -0.36796
 12 O    -0.00553    0.22785   -0.12334
 13 Pd    0.00190   -0.08962   -0.07035
 14 Pd    0.00048    0.09405   -0.01590
 15 O     0.04497   -0.02131    0.00781
 16 O    -0.03656   -0.01897    0.01492
 17 O     0.00041    0.00023   -0.09447
 18 O     0.00979   -0.03034    0.01450
 19 Pd   -0.00948    0.05185   -0.22683
 20 Pd    0.00025    0.08078   -0.05736
 21 O    -0.12802   -0.35638    0.56233
 22 O     0.13700   -0.36892    0.57021
 23 O    -0.00183   -0.03137    0.16324
 24 O     0.00014   -0.00136    0.85491
 25 Pd    0.00002   -0.03685   -0.12871
 26 Pd   -0.00015   -0.00129    0.34491
 27 O    -1.45044    0.01391   -0.73640
 28 O     1.45038    0.01383   -0.73636
 29 O    -0.00138   -0.03613   -1.16160
 30 O     0.00028   -0.00101    1.15779
 31 Pd   -0.00021   -0.02660    0.24509
 32 Pd   -0.00032    0.11765    0.58384
 33 O    -1.21690   -0.01371    0.10774
 34 O     1.21731   -0.01017    0.10870
 35 O     0.00119   -0.00938   -0.37003
 36 O     0.02030   -0.17732   -0.11341
 37 Pd   -0.00085    0.01154   -0.14695
 38 Pd   -0.00009   -0.02290   -0.01393
 39 O    -0.04521   -0.01868    0.00666
 40 O     0.04538   -0.01963    0.00970
 41 O    -0.00027    0.00182   -0.15757
 42 O     0.00192    0.00046    0.01460
 43 Pd   -0.00012   -0.00327   -0.10644
 44 Pd   -0.00466   -0.15366   -0.11404
 45 O    -0.03662   -0.02909    0.03167
 46 O     0.04685   -0.02194    0.04727
 47 O    -0.00146    0.03732    0.28300
 48 O    -0.00012    0.01763    0.87843
 49 Pd    0.00044    0.04965   -0.13332
 50 Pd   -0.00008   -0.03935    0.35147
 51 O    -1.44966   -0.01269   -0.73568
 52 O     1.44966   -0.01268   -0.73565
 53 O    -0.00017    0.01044   -1.18269
 54 O     0.00002    0.00024    1.08653
 55 Pd   -0.00000    0.03614    0.26538
 56 Pd    0.00062   -0.00069    0.49062
 57 O    -1.19285    0.02319    0.06434
 58 O     1.19423    0.02064    0.06562
 59 O    -0.00463    0.01235   -0.37343
 60 O     0.00116   -0.00980    0.23868
 61 Pd   -0.00082    0.02861   -0.07337
 62 Pd   -0.00362   -0.00007    0.00714
 63 O     0.03572    0.00252    0.00476
 64 O    -0.03264    0.00209    0.00699
 65 O    -0.00084    0.07956   -0.32849
 66 O     0.00598    0.00348    0.01059
 67 Pd    0.00158    0.03688   -0.27419
 68 Pd   -0.00736   -0.27372   -1.25537
 69 O    -0.06673    0.27455    0.45404
 70 O     0.06408    0.30822    0.47636
 71 O    -0.00471   -0.03960    0.26071
 72 N     0.00691   -0.08072   -1.43739
 73 N     0.05288   -0.08717    0.10697
 74 O     0.00879    0.03703   -0.04570
 75 O    -0.05313    0.56218    1.22238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.262776    7.218697   23.905894    ( 0.0000,  0.0000,  0.0000)
  73 N      3.272426    4.922648   24.298993    ( 0.0000,  0.0000,  0.0000)
  74 O      3.187076    4.450426   25.338415    ( 0.0000,  0.0000,  0.0000)
  75 O      3.243376    8.129272   24.581931    ( 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  09:10:41  -3.00   +inf  -352.224258    4      1      
iter:   2  09:15:27  -2.23  -2.24  -367.121355    4      1      
iter:   3  09:20:14  -2.56  -1.52  -352.436953    4      1      
iter:   4  09:24:59  -3.15  -2.35  -352.289240    4      1      
iter:   5  09:29:45  -3.49  -2.27  -351.964889    4      1      
iter:   6  09:34:30  -4.13  -2.78  -351.908631    3      1      
iter:   7  09:39:15  -4.09  -3.07  -351.889946    3      1      
iter:   8  09:44:01  -4.75  -2.98  -351.897018    3      1      
iter:   9  09:48:48  -5.01  -3.42  -351.888466    3      1      
iter:  10  09:53:34  -5.53  -3.69  -351.888529    2      1      
iter:  11  09:58:19  -5.43  -3.78  -351.888720    3      1      
iter:  12  10:03:03  -5.31  -3.49  -351.887817    3      1      
iter:  13  10:07:48  -5.54  -3.67  -351.887067    2      1      
iter:  14  10:12:32  -5.98  -3.99  -351.887414    3      1      
iter:  15  10:17:17  -6.12  -4.23  -351.886318    2      1      
iter:  16  10:22:01  -6.16  -4.16  -351.886566    2      1      
iter:  17  10:26:45  -6.52  -4.28  -351.887003    2      1      
iter:  18  10:31:29  -6.72  -4.53  -351.886707    2      1      
iter:  19  10:36:13  -7.06  -4.65  -351.886724    2      1      
iter:  20  10:40:57  -7.18  -4.81  -351.886781    2      1      
iter:  21  10:45:37  -7.47  -4.67  -351.886714    2      1      

Converged after 21 iterations.

Dipole moment: (-56.965156, -50.300119, 1.253128) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +46.745296
Potential:     -257.635325
External:        +0.000000
XC:            -162.162259
Entropy (-ST):   -2.222536
Local:          +22.276842
--------------------------
Free energy:   -352.997982
Extrapolated:  -351.886714

Fermi level: -5.80510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.84093    0.13081
  0   346     -5.83598    0.12813
  0   347     -5.82017    0.11947
  0   348     -5.76634    0.08984

  1   345     -5.79619    0.21234
  1   346     -5.77891    0.19329
  1   347     -5.77055    0.18422
  1   348     -5.76004    0.17299



Forces in eV/Ang:
  0 O    -0.00019   -0.02103    0.87461
  1 Pd   -0.00005   -0.00055   -0.13168
  2 Pd   -0.00030    0.03966    0.34879
  3 O    -1.44085   -0.00075   -0.73669
  4 O     1.44082   -0.00072   -0.73672
  5 O     0.00042   -0.00395   -1.18470
  6 O     0.00059    0.00378    1.09792
  7 Pd    0.00096   -0.02061    0.28693
  8 Pd    0.00180   -0.03771    0.56356
  9 O    -1.16326    0.00116    0.04654
 10 O     1.16300   -0.00017    0.04590
 11 O    -0.00381    0.02616   -0.36762
 12 O    -0.00554    0.22885   -0.12430
 13 Pd    0.00194   -0.08898   -0.07116
 14 Pd    0.00047    0.09395   -0.01641
 15 O     0.04519   -0.02120    0.00815
 16 O    -0.03679   -0.01885    0.01522
 17 O     0.00044    0.00034   -0.09473
 18 O     0.00972   -0.03043    0.01432
 19 Pd   -0.00937    0.05166   -0.22915
 20 Pd    0.00026    0.08113   -0.05862
 21 O    -0.12811   -0.35618    0.56235
 22 O     0.13714   -0.36872    0.57019
 23 O    -0.00179   -0.03084    0.16149
 24 O     0.00014   -0.00135    0.85402
 25 Pd    0.00002   -0.03711   -0.12734
 26 Pd   -0.00014   -0.00135    0.34544
 27 O    -1.44967    0.01372   -0.73609
 28 O     1.44961    0.01364   -0.73605
 29 O    -0.00138   -0.03603   -1.16099
 30 O     0.00027   -0.00112    1.15908
 31 Pd   -0.00021   -0.02679    0.24539
 32 Pd   -0.00032    0.11718    0.58451
 33 O    -1.21629   -0.01394    0.10819
 34 O     1.21672   -0.01041    0.10915
 35 O     0.00118   -0.00946   -0.36963
 36 O     0.02033   -0.17895   -0.11461
 37 Pd   -0.00089    0.01154   -0.14783
 38 Pd   -0.00008   -0.02307   -0.01441
 39 O    -0.04535   -0.01882    0.00705
 40 O     0.04552   -0.01976    0.01008
 41 O    -0.00033    0.00151   -0.15867
 42 O     0.00191    0.00044    0.01448
 43 Pd    0.00005   -0.00272   -0.10616
 44 Pd   -0.00496   -0.15289   -0.11165
 45 O    -0.03679   -0.02909    0.03167
 46 O     0.04697   -0.02205    0.04731
 47 O    -0.00091    0.03663    0.27936
 48 O    -0.00012    0.01770    0.87766
 49 Pd    0.00044    0.04964   -0.13198
 50 Pd   -0.00008   -0.03915    0.35218
 51 O    -1.44887   -0.01257   -0.73545
 52 O     1.44887   -0.01256   -0.73542
 53 O    -0.00017    0.01049   -1.18152
 54 O     0.00001    0.00048    1.08743
 55 Pd   -0.00001    0.03627    0.26568
 56 Pd    0.00062   -0.00053    0.49010
 57 O    -1.19228    0.02329    0.06487
 58 O     1.19367    0.02074    0.06615
 59 O    -0.00458    0.01257   -0.37328
 60 O     0.00116   -0.00995    0.23995
 61 Pd   -0.00076    0.02920   -0.07433
 62 Pd   -0.00361    0.00009    0.00665
 63 O     0.03590    0.00261    0.00509
 64 O    -0.03283    0.00219    0.00731
 65 O    -0.00080    0.07762   -0.32579
 66 O     0.00568    0.00358    0.01048
 67 Pd    0.00210    0.03616   -0.27412
 68 Pd   -0.00827   -0.26784   -1.26789
 69 O    -0.06697    0.27583    0.45388
 70 O     0.06420    0.30936    0.47543
 71 O    -0.00466   -0.03918    0.25796
 72 N    -0.00705    0.12447   -1.30756
 73 N    -0.01729   -0.21148    0.38954
 74 O     0.01025    0.14760   -0.32146
 75 O    -0.02029    0.39291    1.06101

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.261919    7.220337   23.918573    ( 0.0000,  0.0000,  0.0000)
  73 N      3.267702    4.925411   24.303291    ( 0.0000,  0.0000,  0.0000)
  74 O      3.181984    4.448233   25.336751    ( 0.0000,  0.0000,  0.0000)
  75 O      3.245184    8.139662   24.585822    ( 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  11:05:20  -3.00   +inf  -351.920839    3      1      
iter:   2  11:10:07  -3.35  -2.83  -352.528099    3      1      
iter:   3  11:14:53  -3.63  -2.13  -351.929144    3      1      
iter:   4  11:19:39  -4.00  -2.59  -351.897372    4      1      
iter:   5  11:24:26  -4.48  -3.12  -351.878806    3      1      
iter:   6  11:29:12  -4.92  -3.40  -351.880228    3      1      
iter:   7  11:33:58  -5.41  -3.64  -351.878624    2      1      
iter:   8  11:38:42  -5.45  -4.07  -351.878846    2      1      
iter:   9  11:43:26  -5.22  -3.86  -351.878100    2      1      
iter:  10  11:48:11  -5.89  -4.33  -351.878303    2      1      
iter:  11  11:52:56  -6.14  -4.31  -351.878225    2      1      
iter:  12  11:57:42  -6.22  -3.99  -351.878779    3      1      
iter:  13  12:02:28  -6.13  -4.12  -351.877358    3      1      
iter:  14  12:07:15  -6.28  -3.98  -351.878186    2      1      
iter:  15  12:11:59  -6.66  -4.64  -351.878303    2      1      
iter:  16  12:16:44  -6.89  -4.75  -351.878213    2      1      
iter:  17  12:21:27  -7.14  -4.90  -351.878235    2      1      
iter:  18  12:26:09  -7.46  -4.92  -351.878299    2      1      

Converged after 18 iterations.

Dipole moment: (-56.966395, -50.302832, 1.263163) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +46.937082
Potential:     -257.789527
External:        +0.000000
XC:            -162.198861
Entropy (-ST):   -2.224628
Local:          +22.285321
--------------------------
Free energy:   -352.990613
Extrapolated:  -351.878299

Fermi level: -5.79725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.83345    0.13101
  0   346     -5.82844    0.12830
  0   347     -5.81245    0.11954
  0   348     -5.75841    0.08980

  1   345     -5.78843    0.21243
  1   346     -5.77092    0.19313
  1   347     -5.76258    0.18408
  1   348     -5.75210    0.17289



Forces in eV/Ang:
  0 O    -0.00019   -0.02095    0.87510
  1 Pd   -0.00005   -0.00036   -0.13254
  2 Pd   -0.00031    0.03985    0.34875
  3 O    -1.44182   -0.00070   -0.73678
  4 O     1.44180   -0.00067   -0.73681
  5 O     0.00042   -0.00396   -1.18493
  6 O     0.00060    0.00405    1.09420
  7 Pd    0.00096   -0.02060    0.28490
  8 Pd    0.00180   -0.03713    0.56256
  9 O    -1.16362    0.00124    0.04574
 10 O     1.16337   -0.00010    0.04510
 11 O    -0.00381    0.02642   -0.36876
 12 O    -0.00551    0.22926   -0.12507
 13 Pd    0.00201   -0.08831   -0.07338
 14 Pd    0.00044    0.09429   -0.01735
 15 O     0.04555   -0.02123    0.00754
 16 O    -0.03716   -0.01889    0.01463
 17 O     0.00057    0.00050   -0.09708
 18 O     0.00974   -0.03038    0.01480
 19 Pd   -0.00924    0.05129   -0.22881
 20 Pd    0.00028    0.08100   -0.05809
 21 O    -0.12772   -0.35625    0.56294
 22 O     0.13680   -0.36879    0.57074
 23 O    -0.00176   -0.02985    0.16330
 24 O     0.00014   -0.00132    0.85462
 25 Pd    0.00002   -0.03687   -0.12807
 26 Pd   -0.00014   -0.00139    0.34553
 27 O    -1.45073    0.01389   -0.73601
 28 O     1.45067    0.01382   -0.73598
 29 O    -0.00137   -0.03596   -1.16131
 30 O     0.00027   -0.00118    1.15492
 31 Pd   -0.00021   -0.02656    0.24350
 32 Pd   -0.00032    0.11680    0.58364
 33 O    -1.21672   -0.01371    0.10735
 34 O     1.21715   -0.01018    0.10831
 35 O     0.00118   -0.00947   -0.37083
 36 O     0.02030   -0.17974   -0.11591
 37 Pd   -0.00095    0.01213   -0.14977
 38 Pd   -0.00007   -0.02319   -0.01522
 39 O    -0.04530   -0.01868    0.00634
 40 O     0.04548   -0.01962    0.00938
 41 O    -0.00042    0.00088   -0.16134
 42 O     0.00184    0.00048    0.01507
 43 Pd    0.00005   -0.00244   -0.10507
 44 Pd   -0.00455   -0.14983   -0.10311
 45 O    -0.03618   -0.02844    0.03313
 46 O     0.04630   -0.02165    0.04878
 47 O    -0.00101    0.03546    0.28152
 48 O    -0.00012    0.01761    0.87813
 49 Pd    0.00043    0.04917   -0.13272
 50 Pd   -0.00009   -0.03934    0.35214
 51 O    -1.44991   -0.01279   -0.73545
 52 O     1.44991   -0.01278   -0.73542
 53 O    -0.00015    0.01049   -1.18134
 54 O     0.00002    0.00026    1.08377
 55 Pd   -0.00001    0.03607    0.26373
 56 Pd    0.00062   -0.00097    0.48836
 57 O    -1.19271    0.02299    0.06406
 58 O     1.19410    0.02045    0.06534
 59 O    -0.00459    0.01230   -0.37439
 60 O     0.00115   -0.01010    0.24039
 61 Pd   -0.00073    0.02922   -0.07652
 62 Pd   -0.00366   -0.00020    0.00568
 63 O     0.03618    0.00256    0.00437
 64 O    -0.03314    0.00216    0.00663
 65 O    -0.00085    0.07590   -0.32539
 66 O     0.00556    0.00349    0.01121
 67 Pd    0.00253    0.03604   -0.27233
 68 Pd   -0.00947   -0.26380   -1.27905
 69 O    -0.06760    0.27713    0.45522
 70 O     0.06466    0.31051    0.47562
 71 O    -0.00472   -0.03871    0.25784
 72 N    -0.00754    0.22974   -1.16696
 73 N    -0.02066   -0.03483    0.08544
 74 O     0.00540    0.00012   -0.01122
 75 O    -0.01443    0.19984    0.97412

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.260858    7.224015   23.931755    ( 0.0000,  0.0000,  0.0000)
  73 N      3.262576    4.929270   24.306720    ( 0.0000,  0.0000,  0.0000)
  74 O      3.176845    4.444750   25.335363    ( 0.0000,  0.0000,  0.0000)
  75 O      3.247233    8.147525   24.590109    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:03:24  -3.07   +inf  -352.038531    3      1      
iter:   2  13:08:10  -2.55  -2.44  -359.984800    4      1      
iter:   3  13:12:54  -3.01  -1.58  -351.940870    4      1      
iter:   4  13:17:41  -3.55  -2.55  -351.893170    4      1      
iter:   5  13:22:27  -3.97  -2.97  -351.886468    3      1      
iter:   6  13:27:14  -4.78  -2.97  -351.870208    3      1      
iter:   7  13:31:59  -5.14  -3.56  -351.869743    3      1      
iter:   8  13:36:45  -5.32  -3.96  -351.868997    2      1      
iter:   9  13:41:30  -5.29  -4.01  -351.868859    2      1      
iter:  10  13:46:15  -5.70  -4.21  -351.869086    2      1      
iter:  11  13:51:01  -6.37  -4.10  -351.868679    2      1      
iter:  12  13:55:47  -6.47  -4.09  -351.868247    2      1      
iter:  13  14:00:32  -6.50  -4.14  -351.869404    2      1      
iter:  14  14:05:17  -6.53  -4.11  -351.868470    2      1      
iter:  15  14:10:01  -6.55  -4.26  -351.868641    2      1      
iter:  16  14:14:46  -6.75  -4.72  -351.868519    2      1      
iter:  17  14:19:28  -6.92  -4.44  -351.868420    2      1      
iter:  18  14:24:11  -7.15  -4.45  -351.868601    2      1      
iter:  19  14:28:52  -7.43  -4.77  -351.868614    2      1      

Converged after 19 iterations.

Dipole moment: (-56.967370, -50.294904, 1.274039) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +47.279832
Potential:     -258.051660
External:        +0.000000
XC:            -162.270014
Entropy (-ST):   -2.226714
Local:          +22.286586
--------------------------
Free energy:   -352.981971
Extrapolated:  -351.868614

Fermi level: -5.78784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.82418    0.13108
  0   346     -5.81905    0.12831
  0   347     -5.80298    0.11951
  0   348     -5.74870    0.08964

  1   345     -5.77893    0.21234
  1   346     -5.76160    0.19323
  1   347     -5.75330    0.18422
  1   348     -5.74273    0.17294



Forces in eV/Ang:
  0 O    -0.00019   -0.02093    0.87543
  1 Pd   -0.00006    0.00004   -0.13170
  2 Pd   -0.00031    0.03991    0.34864
  3 O    -1.44188   -0.00051   -0.73734
  4 O     1.44186   -0.00049   -0.73737
  5 O     0.00043   -0.00403   -1.18531
  6 O     0.00061    0.00411    1.09648
  7 Pd    0.00096   -0.02040    0.28547
  8 Pd    0.00180   -0.03684    0.56356
  9 O    -1.16400    0.00147    0.04583
 10 O     1.16374    0.00014    0.04518
 11 O    -0.00382    0.02641   -0.36857
 12 O    -0.00551    0.23036   -0.12611
 13 Pd    0.00206   -0.08818   -0.07401
 14 Pd    0.00042    0.09432   -0.01740
 15 O     0.04561   -0.02107    0.00727
 16 O    -0.03721   -0.01871    0.01437
 17 O     0.00060    0.00082   -0.09819
 18 O     0.00977   -0.03041    0.01439
 19 Pd   -0.00909    0.05138   -0.22992
 20 Pd    0.00027    0.08088   -0.05767
 21 O    -0.12828   -0.35719    0.56513
 22 O     0.13740   -0.36981    0.57284
 23 O    -0.00174   -0.03061    0.16529
 24 O     0.00014   -0.00137    0.85483
 25 Pd    0.00003   -0.03707   -0.12717
 26 Pd   -0.00014   -0.00160    0.34531
 27 O    -1.45081    0.01373   -0.73651
 28 O     1.45075    0.01365   -0.73649
 29 O    -0.00137   -0.03590   -1.16165
 30 O     0.00028   -0.00142    1.15756
 31 Pd   -0.00022   -0.02675    0.24398
 32 Pd   -0.00032    0.11615    0.58501
 33 O    -1.21707   -0.01392    0.10725
 34 O     1.21751   -0.01039    0.10821
 35 O     0.00117   -0.00967   -0.37061
 36 O     0.02029   -0.18130   -0.11718
 37 Pd   -0.00100    0.01229   -0.15018
 38 Pd   -0.00007   -0.02335   -0.01498
 39 O    -0.04550   -0.01878    0.00615
 40 O     0.04568   -0.01971    0.00918
 41 O    -0.00042    0.00041   -0.16331
 42 O     0.00180    0.00041    0.01464
 43 Pd    0.00016   -0.00235   -0.10632
 44 Pd   -0.00441   -0.14685   -0.09642
 45 O    -0.03616   -0.02863    0.03296
 46 O     0.04620   -0.02207    0.04847
 47 O    -0.00093    0.03632    0.28301
 48 O    -0.00012    0.01765    0.87836
 49 Pd    0.00043    0.04893   -0.13198
 50 Pd   -0.00009   -0.03915    0.35192
 51 O    -1.44992   -0.01282   -0.73611
 52 O     1.44993   -0.01281   -0.73608
 53 O    -0.00014    0.01062   -1.18114
 54 O     0.00003    0.00045    1.08647
 55 Pd   -0.00001    0.03606    0.26431
 56 Pd    0.00062   -0.00085    0.48866
 57 O    -1.19305    0.02296    0.06408
 58 O     1.19445    0.02042    0.06535
 59 O    -0.00460    0.01252   -0.37431
 60 O     0.00111   -0.01022    0.24134
 61 Pd   -0.00066    0.03033   -0.07743
 62 Pd   -0.00365   -0.00013    0.00565
 63 O     0.03618    0.00254    0.00405
 64 O    -0.03317    0.00215    0.00635
 65 O    -0.00083    0.07345   -0.32623
 66 O     0.00567    0.00356    0.01086
 67 Pd    0.00308    0.03560   -0.27165
 68 Pd   -0.01067   -0.25937   -1.28812
 69 O    -0.06936    0.28014    0.46057
 70 O     0.06617    0.31344    0.47949
 71 O    -0.00478   -0.03858    0.26141
 72 N    -0.02943    0.05285   -1.33246
 73 N    -0.02893    0.03005    0.02554
 74 O     0.01743   -0.04724    0.08082
 75 O    -0.03034    0.38405    1.11869

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.259711    7.226817   23.945034    ( 0.0000,  0.0000,  0.0000)
  73 N      3.257372    4.933300   24.310145    ( 0.0000,  0.0000,  0.0000)
  74 O      3.171741    4.441104   25.333869    ( 0.0000,  0.0000,  0.0000)
  75 O      3.249246    8.155976   24.594441    ( 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  14:39:46  -3.05   +inf  -351.907682    2      1      
iter:   2  14:44:32  -3.09  -2.75  -353.953293    4      1      
iter:   3  14:49:16  -3.43  -1.86  -351.863130    4      1      
iter:   4  14:54:00  -4.09  -3.05  -351.865135    3      1      
iter:   5  14:58:44  -4.43  -3.37  -351.865191    3      1      
iter:   6  15:03:26  -5.01  -3.30  -351.858798    3      1      
iter:   7  15:08:09  -5.17  -3.85  -351.859283    3      1      
iter:   8  15:12:52  -5.43  -3.93  -351.858943    2      1      
iter:   9  15:17:36  -5.49  -4.11  -351.858406    2      1      
iter:  10  15:22:20  -6.01  -4.23  -351.858683    2      1      
iter:  11  15:27:04  -6.48  -4.18  -351.858957    2      1      
iter:  12  15:31:50  -6.45  -4.12  -351.858267    2      1      
iter:  13  15:36:34  -6.48  -4.36  -351.858957    2      1      
iter:  14  15:41:17  -6.39  -4.23  -351.858335    2      1      
iter:  15  15:46:00  -6.48  -4.28  -351.858594    2      1      
iter:  16  15:50:42  -6.72  -4.56  -351.858602    2      1      
iter:  17  15:55:24  -7.01  -4.39  -351.858512    2      1      
iter:  18  15:59:50  -7.27  -4.67  -351.858548    2      1      
iter:  19  16:04:17  -7.26  -4.79  -351.858708    2      1      
iter:  20  16:08:43  -7.83  -4.93  -351.858563    2      1      

Converged after 20 iterations.

Dipole moment: (-56.968550, -50.290378, 1.281736) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +47.572083
Potential:     -258.284815
External:        +0.000000
XC:            -162.315632
Entropy (-ST):   -2.229053
Local:          +22.284327
--------------------------
Free energy:   -352.973090
Extrapolated:  -351.858563

Fermi level: -5.78133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81787    0.13119
  0   346     -5.81257    0.12833
  0   347     -5.79643    0.11949
  0   348     -5.74188    0.08948

  1   345     -5.77239    0.21229
  1   346     -5.75508    0.19322
  1   347     -5.74679    0.18422
  1   348     -5.73628    0.17300



Forces in eV/Ang:
  0 O    -0.00019   -0.02097    0.87499
  1 Pd   -0.00007   -0.00005   -0.13134
  2 Pd   -0.00031    0.03988    0.34883
  3 O    -1.44186   -0.00070   -0.73705
  4 O     1.44184   -0.00068   -0.73708
  5 O     0.00043   -0.00409   -1.18527
  6 O     0.00061    0.00410    1.09616
  7 Pd    0.00096   -0.02066    0.28587
  8 Pd    0.00179   -0.03662    0.56422
  9 O    -1.16399    0.00128    0.04601
 10 O     1.16373   -0.00006    0.04536
 11 O    -0.00382    0.02637   -0.36837
 12 O    -0.00551    0.23101   -0.12623
 13 Pd    0.00213   -0.08818   -0.07447
 14 Pd    0.00040    0.09430   -0.01743
 15 O     0.04574   -0.02119    0.00758
 16 O    -0.03735   -0.01883    0.01467
 17 O     0.00060    0.00089   -0.09716
 18 O     0.00979   -0.03040    0.01459
 19 Pd   -0.00892    0.05121   -0.23171
 20 Pd    0.00028    0.08100   -0.05931
 21 O    -0.12879   -0.35785    0.56553
 22 O     0.13796   -0.37049    0.57306
 23 O    -0.00170   -0.03045    0.16525
 24 O     0.00014   -0.00121    0.85448
 25 Pd    0.00003   -0.03685   -0.12683
 26 Pd   -0.00014   -0.00139    0.34564
 27 O    -1.45079    0.01390   -0.73619
 28 O     1.45073    0.01382   -0.73617
 29 O    -0.00137   -0.03575   -1.16168
 30 O     0.00027   -0.00122    1.15689
 31 Pd   -0.00022   -0.02657    0.24443
 32 Pd   -0.00031    0.11606    0.58581
 33 O    -1.21701   -0.01373    0.10733
 34 O     1.21746   -0.01021    0.10829
 35 O     0.00117   -0.00946   -0.37048
 36 O     0.02028   -0.18234   -0.11776
 37 Pd   -0.00106    0.01281   -0.15061
 38 Pd   -0.00007   -0.02326   -0.01499
 39 O    -0.04570   -0.01866    0.00634
 40 O     0.04589   -0.01960    0.00936
 41 O    -0.00040    0.00003   -0.16325
 42 O     0.00174    0.00053    0.01467
 43 Pd    0.00023   -0.00214   -0.10670
 44 Pd   -0.00421   -0.14484   -0.09234
 45 O    -0.03628   -0.02847    0.03265
 46 O     0.04625   -0.02217    0.04807
 47 O    -0.00102    0.03582    0.28220
 48 O    -0.00012    0.01754    0.87806
 49 Pd    0.00042    0.04877   -0.13153
 50 Pd   -0.00009   -0.03933    0.35232
 51 O    -1.44997   -0.01279   -0.73572
 52 O     1.44997   -0.01278   -0.73569
 53 O    -0.00012    0.01059   -1.18068
 54 O     0.00004    0.00026    1.08571
 55 Pd   -0.00002    0.03616    0.26465
 56 Pd    0.00062   -0.00122    0.48830
 57 O    -1.19308    0.02299    0.06425
 58 O     1.19448    0.02046    0.06552
 59 O    -0.00458    0.01234   -0.37431
 60 O     0.00110   -0.01044    0.24295
 61 Pd   -0.00062    0.03130   -0.07810
 62 Pd   -0.00365   -0.00031    0.00549
 63 O     0.03627    0.00264    0.00425
 64 O    -0.03328    0.00227    0.00656
 65 O    -0.00086    0.07127   -0.32302
 66 O     0.00554    0.00342    0.01122
 67 Pd    0.00365    0.03521   -0.27219
 68 Pd   -0.01198   -0.25318   -1.30137
 69 O    -0.07092    0.28253    0.46161
 70 O     0.06753    0.31570    0.47920
 71 O    -0.00487   -0.03804    0.26085
 72 N     0.01541    0.03858   -1.36427
 73 N     0.01730    0.07923   -0.06307
 74 O     0.01577   -0.11981    0.18264
 75 O    -0.03095    0.46823    1.13591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.259265    7.229964   23.959410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.252725    4.938304   24.313005    ( 0.0000,  0.0000,  0.0000)
  74 O      3.166391    4.435357   25.331705    ( 0.0000,  0.0000,  0.0000)
  75 O      3.251558    8.165148   24.598922    ( 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  16:29:01  -2.96   +inf  -351.874377    3      1      
iter:   2  16:33:45  -3.25  -2.87  -353.102292    4      1      
iter:   3  16:38:30  -3.66  -1.95  -351.850918    3      1      
iter:   4  16:43:13  -4.14  -3.17  -351.852614    3      1      
iter:   5  16:47:57  -4.49  -3.54  -351.851491    3      1      
iter:   6  16:52:40  -4.88  -3.24  -351.848135    3      1      
iter:   7  16:57:25  -4.96  -3.86  -351.847926    3      1      
iter:   8  17:02:09  -5.46  -4.05  -351.847920    2      1      
iter:   9  17:06:52  -5.63  -4.31  -351.847677    2      1      
iter:  10  17:11:36  -6.23  -4.41  -351.848226    2      1      
iter:  11  17:16:20  -6.26  -4.29  -351.847407    3      1      
iter:  12  17:21:04  -6.16  -3.80  -351.847094    2      1      
iter:  13  17:25:46  -6.36  -3.88  -351.847919    2      1      
iter:  14  17:30:35  -6.42  -4.44  -351.847514    2      1      
iter:  15  17:35:21  -6.73  -4.56  -351.847730    2      1      
iter:  16  17:40:05  -6.87  -4.78  -351.847699    2      1      
iter:  17  17:44:50  -7.32  -4.54  -351.847664    2      1      
iter:  18  17:49:38  -7.80  -4.57  -351.847699    2      1      

Converged after 18 iterations.

Dipole moment: (-56.969370, -50.283813, 1.285031) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +47.694672
Potential:     -258.385244
External:        +0.000000
XC:            -162.324753
Entropy (-ST):   -2.231568
Local:          +22.283411
--------------------------
Free energy:   -352.963483
Extrapolated:  -351.847699

Fermi level: -5.77849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81529    0.13132
  0   346     -5.80970    0.12831
  0   347     -5.79353    0.11945
  0   348     -5.73860    0.08924

  1   345     -5.76956    0.21230
  1   346     -5.75227    0.19325
  1   347     -5.74394    0.18421
  1   348     -5.73351    0.17307



Forces in eV/Ang:
  0 O    -0.00019   -0.02098    0.87479
  1 Pd   -0.00007    0.00004   -0.13131
  2 Pd   -0.00031    0.03989    0.34857
  3 O    -1.44175   -0.00074   -0.73705
  4 O     1.44173   -0.00072   -0.73708
  5 O     0.00043   -0.00413   -1.18579
  6 O     0.00061    0.00413    1.09572
  7 Pd    0.00096   -0.02073    0.28577
  8 Pd    0.00179   -0.03628    0.56450
  9 O    -1.16395    0.00125    0.04588
 10 O     1.16369   -0.00009    0.04523
 11 O    -0.00382    0.02638   -0.36801
 12 O    -0.00550    0.23196   -0.12657
 13 Pd    0.00218   -0.08818   -0.07419
 14 Pd    0.00038    0.09431   -0.01654
 15 O     0.04591   -0.02121    0.00793
 16 O    -0.03752   -0.01886    0.01502
 17 O     0.00056    0.00106   -0.09480
 18 O     0.00978   -0.03031    0.01479
 19 Pd   -0.00875    0.05111   -0.23270
 20 Pd    0.00029    0.08119   -0.05999
 21 O    -0.12935   -0.35884    0.56627
 22 O     0.13855   -0.37154    0.57369
 23 O    -0.00171   -0.03083    0.16492
 24 O     0.00013   -0.00113    0.85428
 25 Pd    0.00003   -0.03675   -0.12678
 26 Pd   -0.00014   -0.00134    0.34539
 27 O    -1.45070    0.01395   -0.73615
 28 O     1.45064    0.01387   -0.73612
 29 O    -0.00137   -0.03566   -1.16223
 30 O     0.00026   -0.00120    1.15627
 31 Pd   -0.00022   -0.02651    0.24437
 32 Pd   -0.00031    0.11569    0.58639
 33 O    -1.21694   -0.01366    0.10706
 34 O     1.21739   -0.01014    0.10803
 35 O     0.00117   -0.00940   -0.37016
 36 O     0.02027   -0.18380   -0.11864
 37 Pd   -0.00112    0.01326   -0.15032
 38 Pd   -0.00007   -0.02328   -0.01403
 39 O    -0.04587   -0.01861    0.00657
 40 O     0.04606   -0.01955    0.00957
 41 O    -0.00039   -0.00050   -0.16223
 42 O     0.00168    0.00057    0.01476
 43 Pd    0.00024   -0.00192   -0.10681
 44 Pd   -0.00411   -0.14273   -0.08631
 45 O    -0.03638   -0.02855    0.03181
 46 O     0.04635   -0.02250    0.04706
 47 O    -0.00096    0.03581    0.28049
 48 O    -0.00012    0.01748    0.87786
 49 Pd    0.00041    0.04853   -0.13148
 50 Pd   -0.00010   -0.03939    0.35210
 51 O    -1.44990   -0.01280   -0.73568
 52 O     1.44990   -0.01278   -0.73564
 53 O    -0.00012    0.01062   -1.18063
 54 O     0.00004    0.00019    1.08510
 55 Pd   -0.00002    0.03619    0.26457
 56 Pd    0.00062   -0.00146    0.48761
 57 O    -1.19306    0.02296    0.06402
 58 O     1.19447    0.02044    0.06530
 59 O    -0.00457    0.01226   -0.37416
 60 O     0.00109   -0.01061    0.24472
 61 Pd   -0.00058    0.03233   -0.07811
 62 Pd   -0.00364   -0.00041    0.00632
 63 O     0.03644    0.00270    0.00452
 64 O    -0.03347    0.00235    0.00684
 65 O    -0.00078    0.06883   -0.31811
 66 O     0.00549    0.00330    0.01167
 67 Pd    0.00414    0.03458   -0.27156
 68 Pd   -0.01319   -0.24595   -1.31442
 69 O    -0.07230    0.28547    0.46321
 70 O     0.06889    0.31870    0.47982
 71 O    -0.00484   -0.03739    0.26086
 72 N    -0.01571   -0.00992   -1.39388
 73 N     0.04353    0.03541    0.01081
 74 O     0.00975   -0.11860    0.15039
 75 O    -0.03006    0.50555    1.15982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.258558    7.232982   23.973996    ( 0.0000,  0.0000,  0.0000)
  73 N      3.248516    4.942562   24.317190    ( 0.0000,  0.0000,  0.0000)
  74 O      3.160910    4.429277   25.327779    ( 0.0000,  0.0000,  0.0000)
  75 O      3.254009    8.174052   24.603433    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:04:45  -2.94   +inf  -351.920509    3      1      
iter:   2  18:09:27  -2.98  -2.72  -354.025371    4      1      
iter:   3  18:14:13  -3.18  -1.86  -352.078060    4      1      
iter:   4  18:18:56  -3.77  -2.34  -351.844962    3      1      
iter:   5  18:23:39  -4.49  -3.25  -351.840215    3      1      
iter:   6  18:28:24  -4.94  -3.70  -351.836665    3      1      
iter:   7  18:33:08  -5.17  -3.79  -351.836341    3      1      
iter:   8  18:37:52  -5.26  -4.08  -351.834659    3      1      
iter:   9  18:42:34  -5.84  -3.69  -351.837272    3      1      
iter:  10  18:47:20  -5.62  -3.63  -351.835641    2      1      
iter:  11  18:52:07  -6.13  -4.24  -351.835457    2      1      
iter:  12  18:56:51  -6.24  -4.22  -351.835494    2      1      
iter:  13  19:01:34  -6.23  -4.15  -351.835570    2      1      
iter:  14  19:06:18  -6.31  -4.14  -351.835035    2      1      
iter:  15  19:11:04  -6.82  -4.45  -351.836118    2      1      
iter:  16  19:15:49  -6.65  -4.34  -351.835583    2      1      
iter:  17  19:20:30  -6.65  -4.66  -351.835240    2      1      
iter:  18  19:25:13  -6.97  -4.44  -351.835559    2      1      
iter:  19  19:29:55  -7.38  -4.46  -351.835502    2      1      
iter:  20  19:34:23  -7.49  -4.87  -351.835468    2      1      

Converged after 20 iterations.

Dipole moment: (-56.970533, -50.279610, 1.297715) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +48.064757
Potential:     -258.664156
External:        +0.000000
XC:            -162.402972
Entropy (-ST):   -2.233923
Local:          +22.283865
--------------------------
Free energy:   -352.952430
Extrapolated:  -351.835468

Fermi level: -5.76754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.80464    0.13149
  0   346     -5.79869    0.12828
  0   347     -5.78248    0.11940
  0   348     -5.72733    0.08907

  1   345     -5.75854    0.21223
  1   346     -5.74145    0.19339
  1   347     -5.73314    0.18437
  1   348     -5.72266    0.17317



Forces in eV/Ang:
  0 O    -0.00018   -0.02099    0.87398
  1 Pd   -0.00008    0.00027   -0.13062
  2 Pd   -0.00031    0.03988    0.34824
  3 O    -1.44160   -0.00070   -0.73761
  4 O     1.44158   -0.00068   -0.73763
  5 O     0.00043   -0.00420   -1.18615
  6 O     0.00062    0.00413    1.10022
  7 Pd    0.00096   -0.02072    0.28695
  8 Pd    0.00179   -0.03598    0.56583
  9 O    -1.16404    0.00134    0.04652
 10 O     1.16377   -0.00000    0.04587
 11 O    -0.00383    0.02637   -0.36790
 12 O    -0.00551    0.23306   -0.12772
 13 Pd    0.00223   -0.08804   -0.07504
 14 Pd    0.00036    0.09435   -0.01680
 15 O     0.04600   -0.02117    0.00816
 16 O    -0.03761   -0.01881    0.01526
 17 O     0.00064    0.00124   -0.09609
 18 O     0.00982   -0.03044    0.01415
 19 Pd   -0.00858    0.05103   -0.23426
 20 Pd    0.00032    0.08116   -0.06023
 21 O    -0.13019   -0.35940    0.56833
 22 O     0.13942   -0.37209    0.57586
 23 O    -0.00169   -0.03024    0.16759
 24 O     0.00013   -0.00110    0.85341
 25 Pd    0.00003   -0.03682   -0.12606
 26 Pd   -0.00014   -0.00138    0.34506
 27 O    -1.45057    0.01391   -0.73666
 28 O     1.45051    0.01383   -0.73664
 29 O    -0.00138   -0.03556   -1.16265
 30 O     0.00027   -0.00125    1.16087
 31 Pd   -0.00022   -0.02656    0.24560
 32 Pd   -0.00031    0.11521    0.58800
 33 O    -1.21698   -0.01373    0.10757
 34 O     1.21744   -0.01021    0.10853
 35 O     0.00116   -0.00944   -0.37005
 36 O     0.02027   -0.18522   -0.12012
 37 Pd   -0.00116    0.01377   -0.15089
 38 Pd   -0.00006   -0.02333   -0.01409
 39 O    -0.04618   -0.01865    0.00670
 40 O     0.04638   -0.01958    0.00971
 41 O    -0.00043   -0.00073   -0.16395
 42 O     0.00164    0.00056    0.01424
 43 Pd    0.00031   -0.00172   -0.10666
 44 Pd   -0.00402   -0.13975   -0.07506
 45 O    -0.03731   -0.02843    0.03314
 46 O     0.04722   -0.02253    0.04835
 47 O    -0.00085    0.03535    0.28325
 48 O    -0.00011    0.01748    0.87706
 49 Pd    0.00041    0.04833   -0.13080
 50 Pd   -0.00010   -0.03934    0.35180
 51 O    -1.44975   -0.01280   -0.73626
 52 O     1.44975   -0.01278   -0.73623
 53 O    -0.00011    0.01069   -1.18046
 54 O     0.00005    0.00025    1.08965
 55 Pd   -0.00003    0.03623    0.26574
 56 Pd    0.00062   -0.00153    0.48798
 57 O    -1.19313    0.02294    0.06468
 58 O     1.19454    0.02042    0.06595
 59 O    -0.00459    0.01232   -0.37427
 60 O     0.00107   -0.01089    0.24603
 61 Pd   -0.00053    0.03319   -0.07913
 62 Pd   -0.00362   -0.00048    0.00606
 63 O     0.03638    0.00277    0.00469
 64 O    -0.03344    0.00242    0.00705
 65 O    -0.00079    0.06610   -0.31867
 66 O     0.00563    0.00344    0.01123
 67 Pd    0.00466    0.03404   -0.27085
 68 Pd   -0.01432   -0.24007   -1.32598
 69 O    -0.07390    0.28792    0.46751
 70 O     0.07033    0.32106    0.48339
 71 O    -0.00492   -0.03718    0.26306
 72 N    -0.01892   -0.05908   -1.47971
 73 N     0.08750    0.14529   -0.23836
 74 O     0.00591   -0.23745    0.42021
 75 O    -0.02788    0.59086    1.21136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.257735    7.235625   23.989827    ( 0.0000,  0.0000,  0.0000)
  73 N      3.245062    4.948488   24.318556    ( 0.0000,  0.0000,  0.0000)
  74 O      3.154936    4.419960   25.325213    ( 0.0000,  0.0000,  0.0000)
  75 O      3.256896    8.183445   24.608107    ( 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  19:54:13  -2.81   +inf  -352.035405    3      1      
iter:   2  19:58:55  -2.35  -2.32  -363.426754    4      1      
iter:   3  20:03:40  -2.69  -1.58  -352.176745    4      1      
iter:   4  20:08:26  -3.42  -2.50  -352.011833    4      1      
iter:   5  20:13:13  -3.66  -2.43  -351.878028    3      1      
iter:   6  20:17:59  -4.23  -2.77  -351.828882    3      1      
iter:   7  20:22:45  -4.69  -3.58  -351.832598    3      1      
iter:   8  20:27:30  -4.85  -3.23  -351.823535    3      1      
iter:   9  20:32:15  -5.18  -3.78  -351.824881    3      1      
iter:  10  20:36:59  -5.54  -3.76  -351.823474    3      1      
iter:  11  20:41:46  -5.68  -3.89  -351.823785    3      1      
iter:  12  20:46:30  -5.63  -3.77  -351.824254    2      1      
iter:  13  20:51:14  -5.78  -3.67  -351.823428    2      1      
iter:  14  20:55:58  -6.20  -3.91  -351.823093    2      1      
iter:  15  21:00:41  -6.26  -4.28  -351.823609    2      1      
iter:  16  21:05:24  -6.17  -4.12  -351.822683    2      1      
iter:  17  21:10:08  -6.27  -4.21  -351.822791    2      1      
iter:  18  21:14:49  -6.78  -4.27  -351.822981    2      1      
iter:  19  21:19:29  -6.72  -4.22  -351.822852    2      1      
iter:  20  21:24:10  -6.56  -4.67  -351.822586    2      1      
iter:  21  21:28:37  -6.92  -4.30  -351.822903    2      1      
iter:  22  21:33:03  -7.28  -4.51  -351.822847    2      1      
iter:  23  21:37:29  -7.21  -4.83  -351.822890    2      1      
iter:  24  21:41:55  -7.30  -4.68  -351.822916    2      1      
iter:  25  21:46:21  -7.86  -4.90  -351.822995    2      1      

Converged after 25 iterations.

Dipole moment: (-56.970818, -50.269783, 1.289703) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +47.802155
Potential:     -258.467583
External:        +0.000000
XC:            -162.318293
Entropy (-ST):   -2.237118
Local:          +22.279285
--------------------------
Free energy:   -352.941554
Extrapolated:  -351.822995

Fermi level: -5.77439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81214    0.13184
  0   346     -5.80558    0.12830
  0   347     -5.78933    0.11940
  0   348     -5.73369    0.08881

  1   345     -5.76539    0.21224
  1   346     -5.74821    0.19330
  1   347     -5.73986    0.18423
  1   348     -5.72947    0.17314



Forces in eV/Ang:
  0 O    -0.00018   -0.02102    0.87382
  1 Pd   -0.00008    0.00047   -0.13046
  2 Pd   -0.00031    0.03988    0.34879
  3 O    -1.44150   -0.00071   -0.73710
  4 O     1.44148   -0.00069   -0.73713
  5 O     0.00043   -0.00428   -1.18613
  6 O     0.00061    0.00414    1.09691
  7 Pd    0.00097   -0.02075    0.28593
  8 Pd    0.00178   -0.03559    0.56543
  9 O    -1.16380    0.00139    0.04645
 10 O     1.16353    0.00004    0.04580
 11 O    -0.00381    0.02635   -0.36794
 12 O    -0.00551    0.23457   -0.12812
 13 Pd    0.00229   -0.08811   -0.07580
 14 Pd    0.00034    0.09441   -0.01665
 15 O     0.04636   -0.02117    0.00848
 16 O    -0.03798   -0.01880    0.01555
 17 O     0.00061    0.00129   -0.09420
 18 O     0.00972   -0.03018    0.01487
 19 Pd   -0.00847    0.05120   -0.23569
 20 Pd    0.00031    0.08216   -0.06118
 21 O    -0.13020   -0.36031    0.56900
 22 O     0.13956   -0.37305    0.57617
 23 O    -0.00163   -0.03091    0.16513
 24 O     0.00013   -0.00102    0.85326
 25 Pd    0.00003   -0.03681   -0.12589
 26 Pd   -0.00014   -0.00138    0.34560
 27 O    -1.45049    0.01389   -0.73613
 28 O     1.45043    0.01381   -0.73611
 29 O    -0.00137   -0.03540   -1.16266
 30 O     0.00026   -0.00128    1.15759
 31 Pd   -0.00022   -0.02655    0.24461
 32 Pd   -0.00030    0.11472    0.58802
 33 O    -1.21671   -0.01372    0.10737
 34 O     1.21717   -0.01021    0.10833
 35 O     0.00117   -0.00943   -0.37009
 36 O     0.02026   -0.18746   -0.12130
 37 Pd   -0.00119    0.01415   -0.15169
 38 Pd   -0.00006   -0.02344   -0.01380
 39 O    -0.04632   -0.01862    0.00701
 40 O     0.04652   -0.01955    0.01001
 41 O    -0.00038   -0.00137   -0.16450
 42 O     0.00157    0.00056    0.01464
 43 Pd    0.00069   -0.00124   -0.10627
 44 Pd   -0.00492   -0.13855   -0.06990
 45 O    -0.03641   -0.02911    0.03158
 46 O     0.04620   -0.02300    0.04711
 47 O    -0.00017    0.03570    0.27806
 48 O    -0.00011    0.01745    0.87688
 49 Pd    0.00041    0.04808   -0.13063
 50 Pd   -0.00010   -0.03934    0.35240
 51 O    -1.44968   -0.01278   -0.73576
 52 O     1.44968   -0.01276   -0.73572
 53 O    -0.00011    0.01071   -1.17959
 54 O     0.00004    0.00026    1.08627
 55 Pd   -0.00003    0.03628    0.26472
 56 Pd    0.00062   -0.00172    0.48642
 57 O    -1.19290    0.02291    0.06456
 58 O     1.19431    0.02040    0.06584
 59 O    -0.00455    0.01232   -0.37447
 60 O     0.00108   -0.01107    0.24811
 61 Pd   -0.00047    0.03451   -0.08015
 62 Pd   -0.00361   -0.00052    0.00617
 63 O     0.03673    0.00281    0.00502
 64 O    -0.03381    0.00247    0.00738
 65 O    -0.00072    0.06348   -0.31433
 66 O     0.00529    0.00322    0.01212
 67 Pd    0.00549    0.03265   -0.27002
 68 Pd   -0.01550   -0.23031   -1.34615
 69 O    -0.07390    0.29067    0.46735
 70 O     0.07006    0.32359    0.48177
 71 O    -0.00494   -0.03645    0.26141
 72 N    -0.01580   -0.14961   -1.42344
 73 N     0.02939   -0.09631    0.12347
 74 O     0.01518   -0.05747    0.05556
 75 O    -0.00876    0.61560    1.24708

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.257116    7.237197   24.006123    ( 0.0000,  0.0000,  0.0000)
  73 N      3.241514    4.953016   24.321392    ( 0.0000,  0.0000,  0.0000)
  74 O      3.149028    4.410776   25.319966    ( 0.0000,  0.0000,  0.0000)
  75 O      3.260063    8.192952   24.613233    ( 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  21:56:55  -2.83   +inf  -351.812294    3      1      
iter:   2  22:01:40  -3.37  -3.07  -352.318202    3      1      
iter:   3  22:06:27  -3.73  -2.19  -351.825279    3      1      
iter:   4  22:11:14  -4.19  -3.04  -351.813564    3      1      
iter:   5  22:16:00  -4.51  -3.36  -351.811777    3      1      
iter:   6  22:20:46  -4.78  -3.61  -351.809248    3      1      
iter:   7  22:25:32  -5.12  -4.00  -351.811391    3      1      
iter:   8  22:30:18  -5.07  -3.75  -351.809368    2      1      
iter:   9  22:35:04  -5.57  -4.23  -351.809584    2      1      
iter:  10  22:39:49  -6.06  -3.93  -351.810024    3      1      
iter:  11  22:44:33  -6.12  -3.65  -351.809915    3      1      
iter:  12  22:49:17  -6.05  -4.11  -351.808967    2      1      
iter:  13  22:54:02  -6.27  -4.22  -351.809605    2      1      
iter:  14  22:58:45  -6.34  -4.34  -351.809520    2      1      
iter:  15  23:03:29  -6.39  -4.78  -351.809432    2      1      
iter:  16  23:08:13  -6.59  -4.32  -351.809580    2      1      
iter:  17  23:12:56  -6.97  -4.24  -351.809902    2      1      
iter:  18  23:17:23  -7.25  -4.55  -351.809626    2      1      
iter:  19  23:21:50  -7.26  -4.95  -351.809646    2      1      
iter:  20  23:26:18  -7.49  -4.56  -351.809709    2      1      

Converged after 20 iterations.

Dipole moment: (-56.971772, -50.267547, 1.292454) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +47.835166
Potential:     -258.494960
External:        +0.000000
XC:            -162.310755
Entropy (-ST):   -2.240080
Local:          +22.280880
--------------------------
Free energy:   -352.929749
Extrapolated:  -351.809709

Fermi level: -5.77207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81048    0.13219
  0   346     -5.80330    0.12832
  0   347     -5.78698    0.11938
  0   348     -5.73101    0.08861

  1   345     -5.76303    0.21218
  1   346     -5.74589    0.19330
  1   347     -5.73754    0.18423
  1   348     -5.72720    0.17319



Forces in eV/Ang:
  0 O    -0.00018   -0.02106    0.87425
  1 Pd   -0.00009    0.00066   -0.13010
  2 Pd   -0.00031    0.03985    0.34888
  3 O    -1.44176   -0.00071   -0.73687
  4 O     1.44174   -0.00069   -0.73690
  5 O     0.00043   -0.00434   -1.18621
  6 O     0.00061    0.00416    1.09621
  7 Pd    0.00097   -0.02080    0.28568
  8 Pd    0.00178   -0.03523    0.56576
  9 O    -1.16403    0.00141    0.04633
 10 O     1.16375    0.00006    0.04567
 11 O    -0.00382    0.02631   -0.36821
 12 O    -0.00549    0.23534   -0.12904
 13 Pd    0.00235   -0.08775   -0.07726
 14 Pd    0.00033    0.09446   -0.01716
 15 O     0.04663   -0.02118    0.00834
 16 O    -0.03826   -0.01882    0.01542
 17 O     0.00065    0.00140   -0.09423
 18 O     0.00975   -0.03018    0.01465
 19 Pd   -0.00827    0.05093   -0.23686
 20 Pd    0.00034    0.08235   -0.06184
 21 O    -0.13029   -0.36089    0.56937
 22 O     0.13969   -0.37360    0.57648
 23 O    -0.00163   -0.03048    0.16550
 24 O     0.00013   -0.00096    0.85365
 25 Pd    0.00003   -0.03679   -0.12552
 26 Pd   -0.00014   -0.00137    0.34570
 27 O    -1.45076    0.01388   -0.73584
 28 O     1.45070    0.01381   -0.73582
 29 O    -0.00137   -0.03529   -1.16279
 30 O     0.00026   -0.00131    1.15692
 31 Pd   -0.00022   -0.02656    0.24440
 32 Pd   -0.00030    0.11424    0.58869
 33 O    -1.21690   -0.01374    0.10710
 34 O     1.21736   -0.01022    0.10806
 35 O     0.00117   -0.00941   -0.37038
 36 O     0.02024   -0.18871   -0.12295
 37 Pd   -0.00124    0.01466   -0.15294
 38 Pd   -0.00006   -0.02353   -0.01412
 39 O    -0.04645   -0.01862    0.00676
 40 O     0.04665   -0.01955    0.00976
 41 O    -0.00042   -0.00207   -0.16571
 42 O     0.00152    0.00059    0.01442
 43 Pd    0.00061   -0.00078   -0.10604
 44 Pd   -0.00468   -0.13555   -0.05897
 45 O    -0.03631   -0.02903    0.03162
 46 O     0.04606   -0.02313    0.04695
 47 O    -0.00039    0.03494    0.27754
 48 O    -0.00011    0.01743    0.87736
 49 Pd    0.00040    0.04782   -0.13027
 50 Pd   -0.00010   -0.03932    0.35256
 51 O    -1.44995   -0.01277   -0.73554
 52 O     1.44995   -0.01275   -0.73550
 53 O    -0.00010    0.01076   -1.17914
 54 O     0.00005    0.00026    1.08551
 55 Pd   -0.00002    0.03637    0.26447
 56 Pd    0.00061   -0.00190    0.48557
 57 O    -1.19315    0.02291    0.06438
 58 O     1.19455    0.02041    0.06566
 59 O    -0.00455    0.01233   -0.37489
 60 O     0.00108   -0.01117    0.24926
 61 Pd   -0.00042    0.03539   -0.08166
 62 Pd   -0.00362   -0.00058    0.00560
 63 O     0.03695    0.00293    0.00471
 64 O    -0.03406    0.00259    0.00711
 65 O    -0.00075    0.06097   -0.31180
 66 O     0.00521    0.00323    0.01213
 67 Pd    0.00597    0.03186   -0.26899
 68 Pd   -0.01694   -0.22281   -1.36032
 69 O    -0.07534    0.29363    0.46869
 70 O     0.07141    0.32655    0.48197
 71 O    -0.00509   -0.03576    0.26075
 72 N    -0.01683    0.01230   -1.42763
 73 N     0.06651   -0.03567    0.06750
 74 O     0.01907   -0.06396    0.12345
 75 O    -0.04412    0.56331    1.20625

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.256945    7.240214   24.021451    ( 0.0000,  0.0000,  0.0000)
  73 N      3.240496    4.957489   24.322924    ( 0.0000,  0.0000,  0.0000)
  74 O      3.143963    4.399062   25.311266    ( 0.0000,  0.0000,  0.0000)
  75 O      3.262580    8.199592   24.617653    ( 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  23:36:52  -2.84   +inf  -351.869844    3      1      
iter:   2  23:41:37  -2.95  -2.72  -354.062073    4      1      
iter:   3  23:46:20  -3.22  -1.85  -351.937820    4      1      
iter:   4  23:51:02  -3.84  -2.45  -351.805162    3      1      
iter:   5  23:55:46  -4.39  -3.07  -351.798260    2      1      
iter:   6  00:00:33  -4.81  -3.77  -351.795604    3      1      
iter:   7  00:05:17  -5.04  -3.88  -351.796346    3      1      
iter:   8  00:10:03  -5.41  -3.85  -351.794716    3      1      
iter:   9  00:14:48  -5.44  -3.86  -351.795561    2      1      
iter:  10  00:19:33  -5.61  -4.05  -351.795192    2      1      
iter:  11  00:24:17  -6.03  -4.34  -351.795012    2      1      
iter:  12  00:29:01  -6.03  -4.20  -351.795219    2      1      
iter:  13  00:33:45  -6.40  -4.05  -351.795914    3      1      
iter:  14  00:38:29  -6.42  -3.85  -351.794959    3      1      
iter:  15  00:43:17  -7.02  -4.59  -351.795281    2      1      
iter:  16  00:48:01  -7.20  -4.78  -351.795168    2      1      
iter:  17  00:52:48  -7.36  -4.92  -351.795089    2      1      
iter:  18  00:57:29  -7.48  -4.87  -351.795260    2      1      

Converged after 18 iterations.

Dipole moment: (-56.972173, -50.257243, 1.303560) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +48.237273
Potential:     -258.799611
External:        +0.000000
XC:            -162.394316
Entropy (-ST):   -2.242276
Local:          +22.282533
--------------------------
Free energy:   -352.916398
Extrapolated:  -351.795260

Fermi level: -5.76241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.80146    0.13254
  0   346     -5.79346    0.12823
  0   347     -5.77720    0.11931
  0   348     -5.72095    0.08840

  1   345     -5.75338    0.21220
  1   346     -5.73641    0.19350
  1   347     -5.72802    0.18439
  1   348     -5.71762    0.17327



Forces in eV/Ang:
  0 O    -0.00018   -0.02107    0.87354
  1 Pd   -0.00008    0.00085   -0.12976
  2 Pd   -0.00031    0.03987    0.34827
  3 O    -1.44161   -0.00071   -0.73757
  4 O     1.44159   -0.00069   -0.73759
  5 O     0.00043   -0.00441   -1.18697
  6 O     0.00062    0.00419    1.10044
  7 Pd    0.00097   -0.02083    0.28674
  8 Pd    0.00178   -0.03482    0.56699
  9 O    -1.16397    0.00146    0.04653
 10 O     1.16369    0.00011    0.04588
 11 O    -0.00382    0.02632   -0.36769
 12 O    -0.00550    0.23682   -0.12964
 13 Pd    0.00237   -0.08818   -0.07686
 14 Pd    0.00032    0.09445   -0.01615
 15 O     0.04673   -0.02115    0.00862
 16 O    -0.03836   -0.01878    0.01573
 17 O     0.00068    0.00162   -0.09331
 18 O     0.00976   -0.03027    0.01425
 19 Pd   -0.00816    0.05106   -0.23720
 20 Pd    0.00040    0.08233   -0.06145
 21 O    -0.13158   -0.36217    0.57221
 22 O     0.14103   -0.37489    0.57946
 23 O    -0.00168   -0.03116    0.16774
 24 O     0.00013   -0.00090    0.85292
 25 Pd    0.00003   -0.03674   -0.12515
 26 Pd   -0.00014   -0.00137    0.34509
 27 O    -1.45063    0.01390   -0.73649
 28 O     1.45058    0.01383   -0.73647
 29 O    -0.00137   -0.03517   -1.16366
 30 O     0.00027   -0.00132    1.16112
 31 Pd   -0.00022   -0.02655    0.24551
 32 Pd   -0.00029    0.11374    0.59030
 33 O    -1.21680   -0.01372    0.10714
 34 O     1.21726   -0.01021    0.10811
 35 O     0.00117   -0.00939   -0.36987
 36 O     0.02022   -0.19047   -0.12406
 37 Pd   -0.00125    0.01527   -0.15220
 38 Pd   -0.00006   -0.02352   -0.01297
 39 O    -0.04677   -0.01865    0.00689
 40 O     0.04698   -0.01957    0.00991
 41 O    -0.00039   -0.00224   -0.16602
 42 O     0.00146    0.00064    0.01401
 43 Pd    0.00063   -0.00069   -0.10587
 44 Pd   -0.00499   -0.13233   -0.04526
 45 O    -0.03710   -0.02966    0.03133
 46 O     0.04688   -0.02370    0.04656
 47 O    -0.00012    0.03559    0.27896
 48 O    -0.00011    0.01739    0.87665
 49 Pd    0.00040    0.04755   -0.12993
 50 Pd   -0.00010   -0.03933    0.35196
 51 O    -1.44981   -0.01279   -0.73622
 52 O     1.44982   -0.01277   -0.73618
 53 O    -0.00011    0.01082   -1.17928
 54 O     0.00005    0.00024    1.08973
 55 Pd   -0.00003    0.03640    0.26556
 56 Pd    0.00061   -0.00205    0.48572
 57 O    -1.19306    0.02285    0.06456
 58 O     1.19447    0.02035    0.06584
 59 O    -0.00458    0.01231   -0.37466
 60 O     0.00107   -0.01153    0.25149
 61 Pd   -0.00037    0.03672   -0.08151
 62 Pd   -0.00357   -0.00068    0.00652
 63 O     0.03696    0.00301    0.00496
 64 O    -0.03409    0.00265    0.00740
 65 O    -0.00068    0.05783   -0.31064
 66 O     0.00542    0.00327    0.01199
 67 Pd    0.00632    0.03101   -0.26690
 68 Pd   -0.01780   -0.21582   -1.37200
 69 O    -0.07702    0.29729    0.47360
 70 O     0.07300    0.33035    0.48651
 71 O    -0.00507   -0.03538    0.26451
 72 N    -0.00349   -0.23239   -1.64599
 73 N     0.05439    0.02686   -0.00475
 74 O     0.00974   -0.11840    0.18018
 75 O    -0.04316    0.83447    1.35277

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
             O     N               
                                   
                     Pd            
           OPd   O     O           
             O     PdO             
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O  OOPd   O         
        O  Pd        O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
               O   OPd  O          
       Pd PdO      O O             
             O  OPd   O            
                   O               
        Pd                         
           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      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.256851    7.242157   24.039361    ( 0.0000,  0.0000,  0.0000)
  73 N      3.238791    4.962995   24.324246    ( 0.0000,  0.0000,  0.0000)
  74 O      3.137849    4.385621   25.301828    ( 0.0000,  0.0000,  0.0000)
  75 O      3.265508    8.208755   24.622816    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:08:04  -2.67   +inf  -351.964555    3      1      
iter:   2  01:12:50  -2.36  -2.34  -363.002819    3      1      
iter:   3  01:17:32  -2.80  -1.58  -352.081544    4      1      
iter:   4  01:22:15  -3.42  -2.44  -351.839069    3      1      
iter:   5  01:26:58  -3.67  -2.72  -351.804102    3      1      
iter:   6  01:31:41  -4.28  -3.03  -351.782660    3      1      
iter:   7  01:36:26  -4.67  -3.57  -351.780176    2      1      
iter:   8  01:41:11  -5.05  -3.74  -351.787615    3      1      
iter:   9  01:45:56  -5.21  -3.23  -351.779778    3      1      
iter:  10  01:50:43  -5.45  -4.01  -351.779454    2      1      
iter:  11  01:55:27  -5.55  -4.00  -351.779727    3      1      
iter:  12  02:00:12  -5.89  -3.93  -351.779795    2      1      
iter:  13  02:04:58  -5.95  -3.74  -351.779267    2      1      
iter:  14  02:09:43  -6.27  -4.25  -351.779984    2      1      
iter:  15  02:14:27  -6.24  -4.21  -351.779273    2      1      
iter:  16  02:19:12  -6.21  -4.20  -351.778505    2      1      
iter:  17  02:23:56  -6.38  -4.14  -351.779086    2      1      
iter:  18  02:28:38  -6.92  -4.39  -351.779298    2      1      
iter:  19  02:33:18  -6.88  -4.15  -351.779037    2      1      
iter:  20  02:37:45  -6.74  -4.66  -351.779116    2      1      
iter:  21  02:42:12  -7.19  -4.40  -351.779260    2      1      
iter:  22  02:46:37  -7.53  -4.81  -351.779103    2      1      

Converged after 22 iterations.

Dipole moment: (-56.972712, -50.250814, 1.305904) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +48.299408
Potential:     -258.849084
External:        +0.000000
XC:            -162.386045
Entropy (-ST):   -2.245974
Local:          +22.279605
--------------------------
Free energy:   -352.902090
Extrapolated:  -351.779103

Fermi level: -5.76077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.80106    0.13320
  0   346     -5.79197    0.12830
  0   347     -5.77559    0.11933
  0   348     -5.71900    0.08824

  1   345     -5.75157    0.21201
  1   346     -5.73464    0.19335
  1   347     -5.72629    0.18429
  1   348     -5.71591    0.17320



Forces in eV/Ang:
  0 O    -0.00018   -0.02112    0.87199
  1 Pd   -0.00009    0.00108   -0.12900
  2 Pd   -0.00031    0.03982    0.34891
  3 O    -1.44096   -0.00070   -0.73729
  4 O     1.44094   -0.00068   -0.73731
  5 O     0.00042   -0.00450   -1.18586
  6 O     0.00060    0.00418    1.09831
  7 Pd    0.00097   -0.02086    0.28594
  8 Pd    0.00177   -0.03441    0.56712
  9 O    -1.16386    0.00151    0.04699
 10 O     1.16358    0.00016    0.04633
 11 O    -0.00380    0.02627   -0.36769
 12 O    -0.00551    0.23805   -0.13049
 13 Pd    0.00240   -0.08814   -0.07940
 14 Pd    0.00030    0.09453   -0.01777
 15 O     0.04698   -0.02112    0.00868
 16 O    -0.03861   -0.01874    0.01574
 17 O     0.00076    0.00178   -0.09610
 18 O     0.00970   -0.03022    0.01493
 19 Pd   -0.00805    0.05097   -0.24007
 20 Pd    0.00042    0.08324   -0.06294
 21 O    -0.13053   -0.36264    0.57447
 22 O     0.14008   -0.37533    0.58162
 23 O    -0.00164   -0.03099    0.16781
 24 O     0.00014   -0.00082    0.85133
 25 Pd    0.00003   -0.03675   -0.12439
 26 Pd   -0.00014   -0.00137    0.34572
 27 O    -1.45001    0.01386   -0.73616
 28 O     1.44995    0.01378   -0.73615
 29 O    -0.00136   -0.03501   -1.16265
 30 O     0.00026   -0.00137    1.15907
 31 Pd   -0.00022   -0.02661    0.24475
 32 Pd   -0.00029    0.11316    0.59094
 33 O    -1.21663   -0.01378    0.10744
 34 O     1.21710   -0.01026    0.10840
 35 O     0.00117   -0.00940   -0.36987
 36 O     0.02024   -0.19229   -0.12582
 37 Pd   -0.00128    0.01593   -0.15458
 38 Pd   -0.00005   -0.02366   -0.01440
 39 O    -0.04716   -0.01866    0.00717
 40 O     0.04737   -0.01958    0.01017
 41 O    -0.00050   -0.00316   -0.17151
 42 O     0.00143    0.00072    0.01455
 43 Pd    0.00067   -0.00007   -0.10654
 44 Pd   -0.00515   -0.13050   -0.03453
 45 O    -0.03598   -0.02990    0.03296
 46 O     0.04568   -0.02390    0.04822
 47 O     0.00001    0.03531    0.27721
 48 O    -0.00011    0.01736    0.87511
 49 Pd    0.00040    0.04729   -0.12918
 50 Pd   -0.00010   -0.03929    0.35267
 51 O    -1.44919   -0.01275   -0.73595
 52 O     1.44919   -0.01273   -0.73591
 53 O    -0.00011    0.01086   -1.17742
 54 O     0.00003    0.00029    1.08752
 55 Pd   -0.00002    0.03651    0.26475
 56 Pd    0.00061   -0.00219    0.48455
 57 O    -1.19296    0.02289    0.06496
 58 O     1.19437    0.02039    0.06622
 59 O    -0.00451    0.01236   -0.37474
 60 O     0.00109   -0.01177    0.25297
 61 Pd   -0.00034    0.03782   -0.08425
 62 Pd   -0.00358   -0.00073    0.00478
 63 O     0.03706    0.00310    0.00486
 64 O    -0.03420    0.00274    0.00726
 65 O    -0.00067    0.05517   -0.31065
 66 O     0.00495    0.00325    0.01295
 67 Pd    0.00671    0.02971   -0.26717
 68 Pd   -0.01876   -0.20584   -1.39053
 69 O    -0.07663    0.29998    0.47457
 70 O     0.07257    0.33304    0.48702
 71 O    -0.00510   -0.03487    0.26419
 72 N     0.02738   -0.20133   -1.61809
 73 N     0.02577   -0.03175    0.06779
 74 O     0.01366   -0.09448    0.11305
 75 O    -0.00351    0.87287    1.35216

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
             O     N               
                                   
                     Pd            
          O Pd   O     O           
             O     PdO             
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
               O   OPd  O          
       Pd PdO      O O             
             O  OPd   O            
                   O               
        Pd                         
           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      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.257244    7.244034   24.057047    ( 0.0000,  0.0000,  0.0000)
  73 N      3.236962    4.967972   24.325213    ( 0.0000,  0.0000,  0.0000)
  74 O      3.131974    4.372229   25.292432    ( 0.0000,  0.0000,  0.0000)
  75 O      3.268727    8.218056   24.628005    ( 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  02:57:14  -2.71   +inf  -351.767444    3      1      
iter:   2  03:02:01  -3.37  -3.32  -351.857286    3      1      
iter:   3  03:06:47  -3.79  -2.48  -351.764385    3      1      
iter:   4  03:11:33  -4.11  -3.42  -351.767501    3      1      
iter:   5  03:16:18  -4.40  -3.60  -351.767578    3      1      
iter:   6  03:21:02  -4.59  -3.28  -351.765269    3      1      
iter:   7  03:25:46  -4.79  -3.81  -351.764399    2      1      
iter:   8  03:30:29  -5.20  -4.10  -351.764402    2      1      
iter:   9  03:35:14  -5.49  -4.25  -351.763143    2      1      
iter:  10  03:39:58  -5.98  -3.87  -351.764946    3      1      
iter:  11  03:44:42  -5.93  -4.14  -351.764118    2      1      
iter:  12  03:49:25  -5.95  -3.94  -351.764079    2      1      
iter:  13  03:54:09  -6.32  -4.26  -351.764050    2      1      
iter:  14  03:58:55  -6.77  -4.59  -351.764282    2      1      
iter:  15  04:03:40  -7.17  -4.59  -351.764087    2      1      
iter:  16  04:08:24  -7.39  -4.66  -351.764291    2      1      
iter:  17  04:13:10  -7.63  -4.60  -351.764212    2      1      

Converged after 17 iterations.

Dipole moment: (-56.972911, -50.245084, 1.304791) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +48.318061
Potential:     -258.876072
External:        +0.000000
XC:            -162.360882
Entropy (-ST):   -2.248897
Local:          +22.279129
--------------------------
Free energy:   -352.888661
Extrapolated:  -351.764212

Fermi level: -5.76103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.80207    0.13359
  0   346     -5.79201    0.12818
  0   347     -5.77568    0.11923
  0   348     -5.71887    0.08803

  1   345     -5.75179    0.21196
  1   346     -5.73508    0.19355
  1   347     -5.72668    0.18442
  1   348     -5.71634    0.17338



Forces in eV/Ang:
  0 O    -0.00018   -0.02113    0.87334
  1 Pd   -0.00009    0.00124   -0.12862
  2 Pd   -0.00031    0.03990    0.34884
  3 O    -1.44122   -0.00072   -0.73712
  4 O     1.44120   -0.00070   -0.73715
  5 O     0.00043   -0.00458   -1.18712
  6 O     0.00061    0.00428    1.10033
  7 Pd    0.00097   -0.02093    0.28733
  8 Pd    0.00177   -0.03394    0.56841
  9 O    -1.16419    0.00148    0.04689
 10 O     1.16391    0.00013    0.04624
 11 O    -0.00381    0.02632   -0.36754
 12 O    -0.00551    0.23953   -0.13108
 13 Pd    0.00243   -0.08800   -0.07881
 14 Pd    0.00030    0.09458   -0.01669
 15 O     0.04727   -0.02115    0.00889
 16 O    -0.03891   -0.01877    0.01598
 17 O     0.00066    0.00198   -0.09183
 18 O     0.00972   -0.03000    0.01430
 19 Pd   -0.00787    0.05066   -0.24149
 20 Pd    0.00041    0.08329   -0.06427
 21 O    -0.13180   -0.36413    0.57306
 22 O     0.14135   -0.37689    0.58001
 23 O    -0.00170   -0.03109    0.16647
 24 O     0.00013   -0.00074    0.85271
 25 Pd    0.00003   -0.03660   -0.12399
 26 Pd   -0.00014   -0.00134    0.34570
 27 O    -1.45028    0.01395   -0.73591
 28 O     1.45022    0.01387   -0.73589
 29 O    -0.00137   -0.03486   -1.16399
 30 O     0.00026   -0.00136    1.16098
 31 Pd   -0.00022   -0.02652    0.24611
 32 Pd   -0.00028    0.11274    0.59261
 33 O    -1.21691   -0.01366    0.10714
 34 O     1.21737   -0.01015    0.10811
 35 O     0.00117   -0.00936   -0.36979
 36 O     0.02021   -0.19418   -0.12739
 37 Pd   -0.00131    0.01653   -0.15372
 38 Pd   -0.00005   -0.02369   -0.01300
 39 O    -0.04732   -0.01855    0.00702
 40 O     0.04753   -0.01947    0.01002
 41 O    -0.00036   -0.00405   -0.16964
 42 O     0.00140    0.00056    0.01371
 43 Pd    0.00062    0.00037   -0.10679
 44 Pd   -0.00529   -0.12742   -0.02599
 45 O    -0.03634   -0.03018    0.02986
 46 O     0.04607   -0.02424    0.04488
 47 O    -0.00007    0.03478    0.27419
 48 O    -0.00011    0.01731    0.87648
 49 Pd    0.00040    0.04694   -0.12879
 50 Pd   -0.00010   -0.03940    0.35268
 51 O    -1.44947   -0.01281   -0.73574
 52 O     1.44947   -0.01279   -0.73570
 53 O    -0.00010    0.01088   -1.17789
 54 O     0.00004    0.00018    1.08952
 55 Pd   -0.00003    0.03650    0.26606
 56 Pd    0.00060   -0.00249    0.48464
 57 O    -1.19331    0.02279    0.06480
 58 O     1.19472    0.02030    0.06607
 59 O    -0.00454    0.01227   -0.37496
 60 O     0.00108   -0.01190    0.25495
 61 Pd   -0.00031    0.03877   -0.08364
 62 Pd   -0.00354   -0.00085    0.00590
 63 O     0.03733    0.00313    0.00499
 64 O    -0.03450    0.00278    0.00743
 65 O    -0.00059    0.05232   -0.30304
 66 O     0.00515    0.00323    0.01250
 67 Pd    0.00701    0.02870   -0.26657
 68 Pd   -0.01967   -0.19557   -1.40910
 69 O    -0.07833    0.30351    0.47429
 70 O     0.07432    0.33684    0.48560
 71 O    -0.00511   -0.03381    0.26264
 72 N    -0.00429   -0.25991   -1.62692
 73 N    -0.00455   -0.15347    0.15441
 74 O     0.04802   -0.01301    0.02992
 75 O     0.00131    0.86330    1.34255

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
             O     N               
                                   
                     Pd            
          O Pd   O     O           
             O     PdO             
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
               O   OPd  O          
       Pd PdO      O O             
             O  OPd   O            
                   O               
        Pd                         
           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      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.258598    7.238843   24.063788    ( 0.0000,  0.0000,  0.0000)
  73 N      3.238691    4.967778   24.322433    ( 0.0000,  0.0000,  0.0000)
  74 O      3.131112    4.361004   25.280911    ( 0.0000,  0.0000,  0.0000)
  75 O      3.270513    8.221336   24.629946    ( 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  04:41:52  -2.99   +inf  -352.092019    3      1      
iter:   2  04:46:39  -2.20  -2.23  -368.743398    3      1      
iter:   3  04:51:26  -2.59  -1.50  -352.214892    4      1      
iter:   4  04:56:14  -3.30  -2.45  -351.835263    4      1      
iter:   5  05:01:01  -3.41  -2.69  -351.808776    3      1      
iter:   6  05:05:46  -4.12  -2.75  -351.757133    3      1      
iter:   7  05:10:29  -4.80  -3.40  -351.759229    3      1      
iter:   8  05:15:14  -4.89  -3.55  -351.788380    3      1      
iter:   9  05:19:59  -5.10  -2.88  -351.759139    3      1      
iter:  10  05:24:44  -5.50  -3.78  -351.759319    2      1      
iter:  11  05:29:28  -5.78  -3.95  -351.759136    2      1      
iter:  12  05:34:12  -5.73  -3.63  -351.758851    3      1      
iter:  13  05:38:55  -5.66  -3.96  -351.758076    2      1      
iter:  14  05:43:38  -6.00  -4.16  -351.758931    2      1      
iter:  15  05:48:22  -6.37  -3.97  -351.758251    2      1      
iter:  16  05:53:05  -6.40  -4.12  -351.757987    2      1      
iter:  17  05:57:48  -6.78  -4.28  -351.758109    2      1      
iter:  18  06:02:28  -6.79  -4.29  -351.758188    2      1      
iter:  19  06:06:54  -6.63  -4.59  -351.757932    2      1      
iter:  20  06:11:21  -6.95  -4.67  -351.758099    2      1      
iter:  21  06:15:48  -7.27  -4.58  -351.758126    2      1      
iter:  22  06:20:15  -7.36  -4.78  -351.757997    2      1      
iter:  23  06:24:41  -7.46  -4.60  -351.758001    2      1      

Converged after 23 iterations.

Dipole moment: (-56.972737, -50.258286, 1.297012) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +47.861462
Potential:     -258.514037
External:        +0.000000
XC:            -162.258056
Entropy (-ST):   -2.251180
Local:          +22.278220
--------------------------
Free energy:   -352.883591
Extrapolated:  -351.758001

Fermi level: -5.76784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.80975    0.13406
  0   346     -5.79897    0.12827
  0   347     -5.78256    0.11928
  0   348     -5.72557    0.08797

  1   345     -5.75844    0.21179
  1   346     -5.74183    0.19348
  1   347     -5.73342    0.18436
  1   348     -5.72308    0.17331



Forces in eV/Ang:
  0 O    -0.00019   -0.02115    0.87232
  1 Pd   -0.00009    0.00140   -0.12779
  2 Pd   -0.00031    0.03983    0.34875
  3 O    -1.44048   -0.00071   -0.73685
  4 O     1.44046   -0.00069   -0.73687
  5 O     0.00042   -0.00465   -1.18624
  6 O     0.00059    0.00425    1.09906
  7 Pd    0.00097   -0.02091    0.28638
  8 Pd    0.00177   -0.03371    0.56817
  9 O    -1.16382    0.00158    0.04730
 10 O     1.16354    0.00023    0.04664
 11 O    -0.00380    0.02628   -0.36765
 12 O    -0.00553    0.24072   -0.13263
 13 Pd    0.00242   -0.08751   -0.08119
 14 Pd    0.00030    0.09478   -0.01837
 15 O     0.04753   -0.02108    0.00869
 16 O    -0.03917   -0.01870    0.01576
 17 O     0.00077    0.00238   -0.09532
 18 O     0.00966   -0.03006    0.01451
 19 Pd   -0.00789    0.04959   -0.24230
 20 Pd    0.00038    0.08225   -0.06407
 21 O    -0.13106   -0.36323    0.57400
 22 O     0.14068   -0.37593    0.58101
 23 O    -0.00168   -0.02962    0.16704
 24 O     0.00014   -0.00072    0.85165
 25 Pd    0.00003   -0.03665   -0.12313
 26 Pd   -0.00014   -0.00136    0.34562
 27 O    -1.44956    0.01387   -0.73565
 28 O     1.44951    0.01379   -0.73563
 29 O    -0.00136   -0.03478   -1.16327
 30 O     0.00025   -0.00141    1.15974
 31 Pd   -0.00021   -0.02659    0.24526
 32 Pd   -0.00028    0.11242    0.59270
 33 O    -1.21651   -0.01374    0.10749
 34 O     1.21697   -0.01022    0.10845
 35 O     0.00116   -0.00935   -0.36985
 36 O     0.02024   -0.19548   -0.12931
 37 Pd   -0.00131    0.01697   -0.15577
 38 Pd   -0.00005   -0.02383   -0.01465
 39 O    -0.04757   -0.01859    0.00697
 40 O     0.04778   -0.01950    0.00997
 41 O    -0.00043   -0.00434   -0.17520
 42 O     0.00140    0.00057    0.01388
 43 Pd    0.00066    0.00044   -0.10642
 44 Pd   -0.00581   -0.12586   -0.01806
 45 O    -0.03569   -0.03055    0.03233
 46 O     0.04542   -0.02438    0.04762
 47 O     0.00026    0.03368    0.27493
 48 O    -0.00011    0.01730    0.87546
 49 Pd    0.00040    0.04681   -0.12794
 50 Pd   -0.00009   -0.03930    0.35262
 51 O    -1.44874   -0.01275   -0.73549
 52 O     1.44875   -0.01273   -0.73545
 53 O    -0.00011    0.01093   -1.17648
 54 O     0.00003    0.00026    1.08818
 55 Pd   -0.00002    0.03656    0.26522
 56 Pd    0.00060   -0.00254    0.48378
 57 O    -1.19290    0.02278    0.06522
 58 O     1.19431    0.02028    0.06649
 59 O    -0.00450    0.01230   -0.37506
 60 O     0.00108   -0.01233    0.25525
 61 Pd   -0.00030    0.03848   -0.08613
 62 Pd   -0.00355   -0.00094    0.00391
 63 O     0.03739    0.00312    0.00486
 64 O    -0.03455    0.00275    0.00727
 65 O    -0.00055    0.05087   -0.30288
 66 O     0.00491    0.00330    0.01314
 67 Pd    0.00697    0.02924   -0.26531
 68 Pd   -0.01957   -0.19070   -1.41625
 69 O    -0.07605    0.30339    0.47262
 70 O     0.07223    0.33672    0.48462
 71 O    -0.00506   -0.03382    0.25937
 72 N    -0.00455    0.21001   -1.37562
 73 N    -0.02458   -0.11307    0.03439
 74 O    -0.00009   -0.11024    0.11492
 75 O    -0.01097    0.41563    1.07966

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
             O     N               
                                   
                     Pd            
          O Pd   O     O           
             O     PdO             
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O  OOPd   O         
        O Pd         O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
               O   OPd  O          
       Pd PdO      O O             
             O  OPd   O            
                   O               
        Pd                         
           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      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.262076    7.231170   24.068096    ( 0.0000,  0.0000,  0.0000)
  73 N      3.243188    4.964153   24.312192    ( 0.0000,  0.0000,  0.0000)
  74 O      3.131696    4.339355   25.260388    ( 0.0000,  0.0000,  0.0000)
  75 O      3.272577    8.218574   24.631049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:35:17  -2.59   +inf  -351.793087    2      1      
iter:   2  06:40:03  -2.88  -2.66  -354.853995    3      1      
iter:   3  06:44:50  -3.08  -1.83  -351.929117    3      1      
iter:   4  06:49:36  -3.71  -2.43  -351.804134    3      1      
iter:   5  06:54:20  -4.15  -2.70  -351.764823    3      1      
iter:   6  06:59:05  -4.62  -3.31  -351.752330    3      1      
iter:   7  07:03:51  -4.97  -3.61  -351.751477    2      1      
iter:   8  07:08:37  -5.25  -3.78  -351.751858    2      1      
iter:   9  07:13:22  -5.07  -3.93  -351.751591    2      1      
iter:  10  07:18:08  -5.46  -4.14  -351.751306    2      1      
iter:  11  07:22:56  -5.62  -4.30  -351.751145    2      1      
iter:  12  07:27:41  -5.90  -4.06  -351.752311    2      1      
iter:  13  07:32:25  -6.08  -3.98  -351.750948    2      1      
iter:  14  07:37:10  -6.28  -4.22  -351.750564    2      1      
iter:  15  07:41:55  -6.58  -4.03  -351.751030    2      1      
iter:  16  07:46:40  -6.98  -4.76  -351.750883    2      1      
iter:  17  07:51:24  -7.28  -4.73  -351.750991    2      1      
iter:  18  07:56:04  -7.49  -4.78  -351.750900    2      1      

Converged after 18 iterations.

Dipole moment: (-56.971551, -50.266064, 1.284042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +47.443237
Potential:     -258.191827
External:        +0.000000
XC:            -162.154774
Entropy (-ST):   -2.252400
Local:          +22.278664
--------------------------
Free energy:   -352.877099
Extrapolated:  -351.750900

Fermi level: -5.77902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.82242    0.13485
  0   346     -5.81041    0.12841
  0   347     -5.79390    0.11936
  0   348     -5.73670    0.08794

  1   345     -5.76967    0.21184
  1   346     -5.75293    0.19339
  1   347     -5.74446    0.18420
  1   348     -5.73419    0.17323



Forces in eV/Ang:
  0 O    -0.00019   -0.02115    0.87363
  1 Pd   -0.00008    0.00154   -0.12826
  2 Pd   -0.00031    0.03983    0.34968
  3 O    -1.44154   -0.00071   -0.73671
  4 O     1.44153   -0.00069   -0.73674
  5 O     0.00042   -0.00473   -1.18642
  6 O     0.00059    0.00428    1.09653
  7 Pd    0.00097   -0.02098    0.28509
  8 Pd    0.00178   -0.03330    0.56708
  9 O    -1.16413    0.00159    0.04665
 10 O     1.16386    0.00024    0.04599
 11 O    -0.00380    0.02624   -0.36861
 12 O    -0.00553    0.24179   -0.13280
 13 Pd    0.00238   -0.08768   -0.08236
 14 Pd    0.00032    0.09495   -0.01896
 15 O     0.04797   -0.02118    0.00811
 16 O    -0.03961   -0.01879    0.01518
 17 O     0.00082    0.00245   -0.09652
 18 O     0.00964   -0.02989    0.01459
 19 Pd   -0.00796    0.04903   -0.24084
 20 Pd    0.00032    0.08159   -0.06536
 21 O    -0.13087   -0.36350    0.57353
 22 O     0.14053   -0.37616    0.58055
 23 O    -0.00173   -0.02949    0.16535
 24 O     0.00014   -0.00068    0.85293
 25 Pd    0.00003   -0.03657   -0.12359
 26 Pd   -0.00014   -0.00135    0.34654
 27 O    -1.45066    0.01389   -0.73546
 28 O     1.45060    0.01381   -0.73544
 29 O    -0.00135   -0.03469   -1.16359
 30 O     0.00025   -0.00143    1.15725
 31 Pd   -0.00021   -0.02655    0.24402
 32 Pd   -0.00028    0.11202    0.59212
 33 O    -1.21681   -0.01371    0.10677
 34 O     1.21727   -0.01018    0.10773
 35 O     0.00116   -0.00932   -0.37064
 36 O     0.02022   -0.19661   -0.13024
 37 Pd   -0.00131    0.01759   -0.15657
 38 Pd   -0.00004   -0.02388   -0.01515
 39 O    -0.04758   -0.01859    0.00632
 40 O     0.04779   -0.01949    0.00935
 41 O    -0.00047   -0.00451   -0.17874
 42 O     0.00142    0.00023    0.01392
 43 Pd    0.00054    0.00045   -0.10575
 44 Pd   -0.00637   -0.12511   -0.00811
 45 O    -0.03427   -0.03197    0.03017
 46 O     0.04409   -0.02545    0.04562
 47 O     0.00051    0.03323    0.27238
 48 O    -0.00011    0.01726    0.87677
 49 Pd    0.00040    0.04658   -0.12838
 50 Pd   -0.00009   -0.03931    0.35357
 51 O    -1.44983   -0.01276   -0.73534
 52 O     1.44983   -0.01275   -0.73530
 53 O    -0.00011    0.01093   -1.17618
 54 O     0.00002    0.00026    1.08565
 55 Pd   -0.00002    0.03659    0.26399
 56 Pd    0.00059   -0.00261    0.48193
 57 O    -1.19319    0.02276    0.06454
 58 O     1.19460    0.02026    0.06581
 59 O    -0.00450    0.01230   -0.37598
 60 O     0.00109   -0.01237    0.25662
 61 Pd   -0.00036    0.03858   -0.08759
 62 Pd   -0.00356   -0.00106    0.00318
 63 O     0.03774    0.00322    0.00422
 64 O    -0.03488    0.00283    0.00664
 65 O    -0.00043    0.04972   -0.30229
 66 O     0.00478    0.00354    0.01348
 67 Pd    0.00656    0.02923   -0.26200
 68 Pd   -0.01919   -0.18522   -1.42822
 69 O    -0.07444    0.30551    0.46851
 70 O     0.07117    0.33907    0.48178
 71 O    -0.00503   -0.03315    0.25630
 72 N    -0.01290    0.40130   -1.21408
 73 N    -0.04540   -0.18603    0.22664
 74 O     0.01321    0.01207   -0.01204
 75 O    -0.01373    0.19402    0.95170

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
             O     N               
                                   
                     Pd            
           OPd   O     O           
             O     PdO             
        OPd   O      O             
          O  Pd Pd                 
       Pd   O  O  OOPd   O         
        O  Pd        O             
             O  O Pd  O            
        Pd         O Pd            
          O Pd Pd   O  O           
             O  O  Pd              
        OPd   O      O             
          O  Pd Pd                 
               O   OPd  O          
       Pd PdO      O O             
             O  OPd   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      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.264351    7.225961   24.059267    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247421    4.957990   24.304858    ( 0.0000,  0.0000,  0.0000)
  74 O      3.136065    4.332712   25.251961    ( 0.0000,  0.0000,  0.0000)
  75 O      3.271567    8.208967   24.628301    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:17:47  -3.01   +inf  -352.042485    3      1      
iter:   2  08:22:33  -2.31  -2.32  -364.677753    37     1      
iter:   3  08:27:21  -2.82  -1.49  -352.063380    28     1      
iter:   4  08:32:08  -3.25  -2.25  -351.911899    4      1      
iter:   5  08:36:54  -3.53  -2.45  -351.765539    3      1      
iter:   6  08:41:40  -4.33  -3.37  -351.757799    3      1      
iter:   7  08:46:27  -4.82  -3.73  -351.756623    2      1      
iter:   8  08:51:13  -4.93  -3.63  -351.757960    3      1      
iter:   9  08:55:57  -5.45  -3.90  -351.756881    3      1      
iter:  10  09:00:41  -5.37  -4.16  -351.757398    2      1      
iter:  11  09:05:25  -5.70  -3.74  -351.757086    2      1      
iter:  12  09:10:11  -6.02  -4.11  -351.756668    2      1      
iter:  13  09:14:57  -5.98  -4.11  -351.756833    2      1      
iter:  14  09:19:42  -6.20  -4.48  -351.756766    2      1      
iter:  15  09:24:27  -6.56  -4.49  -351.756495    2      1      
iter:  16  09:29:12  -6.96  -4.64  -351.756755    2      1      
iter:  17  09:33:57  -7.21  -4.54  -351.756730    2      1      
iter:  18  09:38:39  -7.53  -4.60  -351.756589    2      1      

Converged after 18 iterations.

Dipole moment: (-56.970440, -50.269464, 1.285430) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +47.522601
Potential:     -258.248974
External:        +0.000000
XC:            -162.191979
Entropy (-ST):   -2.250803
Local:          +22.287164
--------------------------
Free energy:   -352.881991
Extrapolated:  -351.756589

Fermi level: -5.77789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.82140    0.13491
  0   346     -5.80927    0.12840
  0   347     -5.79277    0.11937
  0   348     -5.73553    0.08792

  1   345     -5.76861    0.21192
  1   346     -5.75188    0.19349
  1   347     -5.74335    0.18422
  1   348     -5.73306    0.17323



Forces in eV/Ang:
  0 O    -0.00018   -0.02115    0.87432
  1 Pd   -0.00008    0.00170   -0.12879
  2 Pd   -0.00031    0.03989    0.34849
  3 O    -1.44185   -0.00057   -0.73748
  4 O     1.44184   -0.00055   -0.73751
  5 O     0.00043   -0.00477   -1.18684
  6 O     0.00061    0.00429    1.09704
  7 Pd    0.00097   -0.02079    0.28574
  8 Pd    0.00178   -0.03326    0.56776
  9 O    -1.16437    0.00172    0.04645
 10 O     1.16410    0.00038    0.04580
 11 O    -0.00381    0.02624   -0.36776
 12 O    -0.00555    0.24203   -0.13273
 13 Pd    0.00231   -0.08846   -0.08069
 14 Pd    0.00034    0.09494   -0.01756
 15 O     0.04774   -0.02109    0.00812
 16 O    -0.03937   -0.01871    0.01521
 17 O     0.00077    0.00250   -0.09466
 18 O     0.00969   -0.02994    0.01414
 19 Pd   -0.00806    0.04905   -0.23978
 20 Pd    0.00024    0.08073   -0.06367
 21 O    -0.13151   -0.36413    0.57375
 22 O     0.14107   -0.37686    0.58092
 23 O    -0.00174   -0.02990    0.16692
 24 O     0.00014   -0.00075    0.85359
 25 Pd    0.00003   -0.03668   -0.12407
 26 Pd   -0.00014   -0.00151    0.34523
 27 O    -1.45098    0.01380   -0.73622
 28 O     1.45092    0.01372   -0.73620
 29 O    -0.00136   -0.03470   -1.16401
 30 O     0.00027   -0.00152    1.15800
 31 Pd   -0.00021   -0.02667    0.24465
 32 Pd   -0.00027    0.11191    0.59279
 33 O    -1.21707   -0.01381    0.10655
 34 O     1.21753   -0.01028    0.10752
 35 O     0.00116   -0.00945   -0.36980
 36 O     0.02023   -0.19673   -0.12987
 37 Pd   -0.00129    0.01756   -0.15492
 38 Pd   -0.00004   -0.02392   -0.01367
 39 O    -0.04783   -0.01872    0.00631
 40 O     0.04803   -0.01962    0.00935
 41 O    -0.00034   -0.00385   -0.17751
 42 O     0.00151    0.00017    0.01338
 43 Pd    0.00056   -0.00014   -0.10573
 44 Pd   -0.00654   -0.12716   -0.00350
 45 O    -0.03456   -0.03289    0.02873
 46 O     0.04439   -0.02608    0.04436
 47 O     0.00057    0.03449    0.27570
 48 O    -0.00012    0.01732    0.87740
 49 Pd    0.00041    0.04655   -0.12899
 50 Pd   -0.00009   -0.03921    0.35223
 51 O    -1.45010   -0.01281   -0.73617
 52 O     1.45010   -0.01280   -0.73613
 53 O    -0.00012    0.01092   -1.17664
 54 O     0.00003    0.00034    1.08660
 55 Pd   -0.00002    0.03652    0.26468
 56 Pd    0.00060   -0.00234    0.48287
 57 O    -1.19339    0.02270    0.06436
 58 O     1.19480    0.02020    0.06563
 59 O    -0.00457    0.01242   -0.37526
 60 O     0.00108   -0.01208    0.25679
 61 Pd   -0.00042    0.03865   -0.08626
 62 Pd   -0.00352   -0.00096    0.00478
 63 O     0.03759    0.00319    0.00431
 64 O    -0.03472    0.00279    0.00672
 65 O    -0.00040    0.05048   -0.30165
 66 O     0.00524    0.00354    0.01289
 67 Pd    0.00601    0.03002   -0.26062
 68 Pd   -0.01786   -0.18777   -1.42517
 69 O    -0.07283    0.30570    0.46789
 70 O     0.06972    0.33943    0.48261
 71 O    -0.00491   -0.03398    0.25852
 72 N     0.01753    0.25511   -1.24143
 73 N    -0.05389   -0.14523    0.11953
 74 O     0.00011   -0.07824    0.04746
 75 O    -0.00222    0.29896    1.01081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.266672    7.219989   24.048339    ( 0.0000,  0.0000,  0.0000)
  73 N      3.250698    4.951343   24.297638    ( 0.0000,  0.0000,  0.0000)
  74 O      3.140859    4.329426   25.247729    ( 0.0000,  0.0000,  0.0000)
  75 O      3.270155    8.198963   24.625250    ( 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  09:53:28  -3.04   +inf  -351.784587    3      1      
iter:   2  09:58:10  -3.38  -2.94  -352.666463    4      1      
iter:   3  10:02:55  -3.84  -2.02  -351.774660    3      1      
iter:   4  10:07:41  -4.19  -2.92  -351.767289    3      1      
iter:   5  10:12:27  -4.61  -3.51  -351.764808    3      1      
iter:   6  10:17:12  -4.97  -3.51  -351.764053    2      1      
iter:   7  10:21:53  -4.87  -3.63  -351.764522    2      1      
iter:   8  10:26:36  -5.16  -4.09  -351.764785    2      1      
iter:   9  10:31:20  -5.85  -4.34  -351.764478    2      1      
iter:  10  10:36:03  -6.19  -4.46  -351.764748    2      1      
iter:  11  10:40:48  -6.12  -4.49  -351.764642    2      1      
iter:  12  10:45:36  -6.23  -4.28  -351.764051    2      1      
iter:  13  10:50:19  -6.60  -4.00  -351.764624    2      1      
iter:  14  10:55:03  -6.99  -4.71  -351.764276    2      1      
iter:  15  10:59:47  -7.40  -4.64  -351.764461    2      1      

Converged after 15 iterations.

Dipole moment: (-56.969358, -50.276017, 1.279594) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +47.473038
Potential:     -258.216589
External:        +0.000000
XC:            -162.179463
Entropy (-ST):   -2.248926
Local:          +22.283016
--------------------------
Free energy:   -352.888924
Extrapolated:  -351.764461

Fermi level: -5.78288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.82638    0.13490
  0   346     -5.81440    0.12848
  0   347     -5.79787    0.11943
  0   348     -5.74057    0.08795

  1   345     -5.77373    0.21206
  1   346     -5.75685    0.19347
  1   347     -5.74830    0.18418
  1   348     -5.73800    0.17318



Forces in eV/Ang:
  0 O    -0.00019   -0.02129    0.87427
  1 Pd   -0.00008    0.00094   -0.12934
  2 Pd   -0.00031    0.03958    0.34871
  3 O    -1.44198   -0.00108   -0.73689
  4 O     1.44197   -0.00106   -0.73692
  5 O     0.00043   -0.00478   -1.18686
  6 O     0.00060    0.00394    1.09511
  7 Pd    0.00096   -0.02131    0.28511
  8 Pd    0.00179   -0.03379    0.56689
  9 O    -1.16429    0.00115    0.04615
 10 O     1.16402   -0.00020    0.04550
 11 O    -0.00381    0.02586   -0.36819
 12 O    -0.00554    0.24173   -0.13238
 13 Pd    0.00225   -0.08965   -0.08010
 14 Pd    0.00036    0.09471   -0.01721
 15 O     0.04763   -0.02142    0.00825
 16 O    -0.03926   -0.01905    0.01533
 17 O     0.00075    0.00241   -0.09316
 18 O     0.00966   -0.02979    0.01476
 19 Pd   -0.00819    0.04869   -0.23920
 20 Pd    0.00017    0.08021   -0.06413
 21 O    -0.13199   -0.36419    0.57222
 22 O     0.14147   -0.37692    0.57928
 23 O    -0.00171   -0.02979    0.16528
 24 O     0.00014   -0.00053    0.85363
 25 Pd    0.00003   -0.03640   -0.12480
 26 Pd   -0.00014   -0.00092    0.34551
 27 O    -1.45100    0.01402   -0.73586
 28 O     1.45094    0.01395   -0.73584
 29 O    -0.00136   -0.03473   -1.16407
 30 O     0.00026   -0.00095    1.15550
 31 Pd   -0.00021   -0.02645    0.24396
 32 Pd   -0.00028    0.11273    0.59178
 33 O    -1.21696   -0.01357    0.10641
 34 O     1.21742   -0.01004    0.10738
 35 O     0.00117   -0.00884   -0.37034
 36 O     0.02021   -0.19617   -0.12922
 37 Pd   -0.00127    0.01772   -0.15433
 38 Pd   -0.00003   -0.02351   -0.01333
 39 O    -0.04779   -0.01865    0.00640
 40 O     0.04799   -0.01954    0.00945
 41 O    -0.00029   -0.00311   -0.17572
 42 O     0.00160    0.00010    0.01376
 43 Pd    0.00057   -0.00036   -0.10570
 44 Pd   -0.00678   -0.13085   -0.00929
 45 O    -0.03432   -0.03347    0.02701
 46 O     0.04413   -0.02646    0.04292
 47 O     0.00082    0.03425    0.27461
 48 O    -0.00012    0.01722    0.87759
 49 Pd    0.00041    0.04707   -0.12947
 50 Pd   -0.00009   -0.03946    0.35267
 51 O    -1.45030   -0.01250   -0.73542
 52 O     1.45031   -0.01249   -0.73538
 53 O    -0.00012    0.01088   -1.17703
 54 O     0.00003    0.00010    1.08331
 55 Pd   -0.00002    0.03683    0.26389
 56 Pd    0.00060   -0.00248    0.48236
 57 O    -1.19337    0.02307    0.06400
 58 O     1.19477    0.02056    0.06527
 59 O    -0.00455    0.01219   -0.37577
 60 O     0.00106   -0.01194    0.25642
 61 Pd   -0.00051    0.03865   -0.08587
 62 Pd   -0.00353   -0.00108    0.00505
 63 O     0.03761    0.00338    0.00449
 64 O    -0.03470    0.00299    0.00687
 65 O    -0.00032    0.05175   -0.30107
 66 O     0.00521    0.00341    0.01365
 67 Pd    0.00548    0.03086   -0.26177
 68 Pd   -0.01662   -0.18946   -1.42075
 69 O    -0.07129    0.30468    0.46294
 70 O     0.06858    0.33853    0.47896
 71 O    -0.00481   -0.03403    0.25600
 72 N     0.04524    0.28860   -1.17923
 73 N    -0.05764   -0.19697    0.13263
 74 O     0.01210   -0.05084   -0.01041
 75 O    -0.02196    0.23781    0.97317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.269023    7.217621   24.039024    ( 0.0000,  0.0000,  0.0000)
  73 N      3.250734    4.943139   24.293304    ( 0.0000,  0.0000,  0.0000)
  74 O      3.144734    4.329828   25.246689    ( 0.0000,  0.0000,  0.0000)
  75 O      3.268301    8.188480   24.623196    ( 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  11:32:06  -3.07   +inf  -352.103512    4      1      
iter:   2  11:36:53  -2.32  -2.33  -363.896091    37     1      
iter:   3  11:41:41  -2.71  -1.51  -351.910392    36     1      
iter:   4  11:46:28  -3.31  -2.39  -351.863878    4      1      
iter:   5  11:51:12  -3.68  -2.60  -351.805735    3      1      
iter:   6  11:55:57  -4.47  -2.88  -351.774263    3      1      
iter:   7  12:00:42  -4.94  -3.27  -351.773412    3      1      
iter:   8  12:05:28  -5.12  -3.57  -351.773356    3      1      
iter:   9  12:10:13  -5.49  -3.62  -351.772739    2      1      
iter:  10  12:14:59  -5.32  -3.80  -351.773288    2      1      
iter:  11  12:19:44  -5.48  -4.05  -351.772694    2      1      
iter:  12  12:24:29  -5.62  -4.19  -351.772864    2      1      
iter:  13  12:29:14  -5.90  -4.16  -351.772498    2      1      
iter:  14  12:33:58  -6.27  -4.16  -351.772751    2      1      
iter:  15  12:38:43  -6.73  -4.59  -351.772474    2      1      
iter:  16  12:43:29  -6.96  -4.43  -351.772823    2      1      
iter:  17  12:48:12  -7.13  -4.49  -351.772486    2      1      
iter:  18  12:52:55  -7.24  -4.65  -351.772610    2      1      
iter:  19  12:57:36  -7.42  -4.83  -351.772538    2      1      

Converged after 19 iterations.

Dipole moment: (-56.969114, -50.274538, 1.293784) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +47.987256
Potential:     -258.611034
External:        +0.000000
XC:            -162.318556
Entropy (-ST):   -2.246761
Local:          +22.293176
--------------------------
Free energy:   -352.895919
Extrapolated:  -351.772538

Fermi level: -5.77099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81419    0.13474
  0   346     -5.80268    0.12857
  0   347     -5.78608    0.11948
  0   348     -5.72887    0.08805

  1   345     -5.76186    0.21208
  1   346     -5.74503    0.19354
  1   347     -5.73653    0.18431
  1   348     -5.72599    0.17305



Forces in eV/Ang:
  0 O    -0.00018   -0.02111    0.87426
  1 Pd   -0.00008    0.00138   -0.12925
  2 Pd   -0.00031    0.03984    0.34803
  3 O    -1.44208   -0.00069   -0.73784
  4 O     1.44206   -0.00067   -0.73787
  5 O     0.00044   -0.00474   -1.18697
  6 O     0.00062    0.00424    1.09723
  7 Pd    0.00096   -0.02089    0.28521
  8 Pd    0.00180   -0.03351    0.56702
  9 O    -1.16445    0.00157    0.04634
 10 O     1.16418    0.00023    0.04569
 11 O    -0.00382    0.02620   -0.36818
 12 O    -0.00555    0.24131   -0.13240
 13 Pd    0.00218   -0.08987   -0.08007
 14 Pd    0.00038    0.09491   -0.01752
 15 O     0.04747   -0.02116    0.00811
 16 O    -0.03909   -0.01879    0.01523
 17 O     0.00076    0.00238   -0.09600
 18 O     0.00976   -0.02994    0.01430
 19 Pd   -0.00833    0.04959   -0.23877
 20 Pd    0.00015    0.08017   -0.06153
 21 O    -0.13111   -0.36377    0.57458
 22 O     0.14048   -0.37651    0.58175
 23 O    -0.00174   -0.02972    0.16984
 24 O     0.00013   -0.00078    0.85356
 25 Pd    0.00003   -0.03659   -0.12457
 26 Pd   -0.00014   -0.00138    0.34474
 27 O    -1.45117    0.01388   -0.73665
 28 O     1.45111    0.01380   -0.73663
 29 O    -0.00136   -0.03480   -1.16412
 30 O     0.00027   -0.00136    1.15798
 31 Pd   -0.00022   -0.02658    0.24403
 32 Pd   -0.00028    0.11233    0.59179
 33 O    -1.21720   -0.01372    0.10657
 34 O     1.21766   -0.01020    0.10754
 35 O     0.00116   -0.00933   -0.37011
 36 O     0.02025   -0.19547   -0.12879
 37 Pd   -0.00127    0.01727   -0.15443
 38 Pd   -0.00003   -0.02375   -0.01383
 39 O    -0.04776   -0.01872    0.00641
 40 O     0.04796   -0.01962    0.00947
 41 O    -0.00042   -0.00240   -0.17735
 42 O     0.00170    0.00009    0.01337
 43 Pd    0.00027   -0.00066   -0.10558
 44 Pd   -0.00584   -0.13282   -0.00816
 45 O    -0.03403   -0.03328    0.03049
 46 O     0.04384   -0.02668    0.04610
 47 O     0.00042    0.03479    0.28155
 48 O    -0.00012    0.01729    0.87737
 49 Pd    0.00041    0.04684   -0.12945
 50 Pd   -0.00009   -0.03930    0.35170
 51 O    -1.45034   -0.01277   -0.73646
 52 O     1.45034   -0.01276   -0.73642
 53 O    -0.00011    0.01087   -1.17743
 54 O     0.00004    0.00024    1.08649
 55 Pd   -0.00002    0.03650    0.26414
 56 Pd    0.00061   -0.00215    0.48306
 57 O    -1.19347    0.02276    0.06428
 58 O     1.19487    0.02025    0.06556
 59 O    -0.00460    0.01237   -0.37542
 60 O     0.00105   -0.01174    0.25534
 61 Pd   -0.00059    0.03835   -0.08609
 62 Pd   -0.00357   -0.00099    0.00477
 63 O     0.03752    0.00311    0.00432
 64 O    -0.03459    0.00274    0.00669
 65 O    -0.00037    0.05302   -0.30762
 66 O     0.00558    0.00352    0.01277
 67 Pd    0.00453    0.03095   -0.26171
 68 Pd   -0.01494   -0.19498   -1.41037
 69 O    -0.07043    0.30339    0.46668
 70 O     0.06836    0.33749    0.48437
 71 O    -0.00489   -0.03497    0.26236
 72 N     0.05488    0.03461   -1.37697
 73 N    -0.00560   -0.05653   -0.07877
 74 O     0.00787   -0.19150    0.18020
 75 O    -0.03356    0.50246    1.14449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.270429    7.216858   24.041229    ( 0.0000,  0.0000,  0.0000)
  73 N      3.248657    4.940377   24.290094    ( 0.0000,  0.0000,  0.0000)
  74 O      3.144338    4.324743   25.245790    ( 0.0000,  0.0000,  0.0000)
  75 O      3.268085    8.185816   24.624490    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:17:00  -3.79   +inf  -351.783447    3      1      
iter:   2  13:21:44  -3.69  -2.91  -352.239435    3      1      
iter:   3  13:26:30  -4.06  -2.17  -351.801453    3      1      
iter:   4  13:31:15  -4.22  -3.08  -351.771797    3      1      
iter:   5  13:35:58  -4.66  -3.06  -351.784182    3      1      
iter:   6  13:40:43  -5.23  -3.13  -351.771071    3      1      
iter:   7  13:45:28  -6.06  -3.99  -351.770779    2      1      
iter:   8  13:50:12  -6.31  -4.12  -351.770610    2      1      
iter:   9  13:54:56  -6.64  -4.02  -351.770573    2      1      
iter:  10  13:59:40  -6.14  -4.36  -351.770415    2      1      
iter:  11  14:04:22  -5.97  -4.44  -351.769766    2      1      
iter:  12  14:09:04  -6.66  -4.34  -351.770389    2      1      
iter:  13  14:13:46  -6.59  -4.61  -351.770395    2      1      
iter:  14  14:18:28  -6.88  -4.49  -351.770238    1      1      
iter:  15  14:23:09  -7.01  -4.81  -351.770169    2      1      
iter:  16  14:27:52  -7.12  -4.84  -351.770272    2      1      
iter:  17  14:32:35  -7.26  -4.97  -351.770206    2      1      
iter:  18  14:37:18  -7.81  -5.04  -351.770262    2      1      

Converged after 18 iterations.

Dipole moment: (-56.968935, -50.267633, 1.290245) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +48.011067
Potential:     -258.639981
External:        +0.000000
XC:            -162.299302
Entropy (-ST):   -2.246992
Local:          +22.281450
--------------------------
Free energy:   -352.893758
Extrapolated:  -351.770262

Fermi level: -5.77425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81778    0.13492
  0   346     -5.80615    0.12869
  0   347     -5.78945    0.11954
  0   348     -5.73216    0.08807

  1   345     -5.76516    0.21214
  1   346     -5.74819    0.19344
  1   347     -5.73971    0.18423
  1   348     -5.72912    0.17292



Forces in eV/Ang:
  0 O    -0.00018   -0.02113    0.87421
  1 Pd   -0.00009    0.00143   -0.12912
  2 Pd   -0.00031    0.03987    0.34892
  3 O    -1.44211   -0.00068   -0.73676
  4 O     1.44210   -0.00066   -0.73679
  5 O     0.00044   -0.00475   -1.18625
  6 O     0.00060    0.00427    1.09287
  7 Pd    0.00096   -0.02087    0.28421
  8 Pd    0.00180   -0.03335    0.56601
  9 O    -1.16428    0.00159    0.04610
 10 O     1.16401    0.00024    0.04545
 11 O    -0.00381    0.02627   -0.36882
 12 O    -0.00553    0.24167   -0.13217
 13 Pd    0.00217   -0.09009   -0.08154
 14 Pd    0.00038    0.09504   -0.01873
 15 O     0.04759   -0.02116    0.00789
 16 O    -0.03921   -0.01880    0.01498
 17 O     0.00075    0.00230   -0.09647
 18 O     0.00974   -0.02989    0.01486
 19 Pd   -0.00834    0.04998   -0.23999
 20 Pd    0.00012    0.08151   -0.06299
 21 O    -0.13087   -0.36397    0.57368
 22 O     0.14021   -0.37669    0.58068
 23 O    -0.00173   -0.03036    0.16724
 24 O     0.00013   -0.00076    0.85352
 25 Pd    0.00003   -0.03659   -0.12443
 26 Pd   -0.00014   -0.00139    0.34564
 27 O    -1.45121    0.01388   -0.73553
 28 O     1.45115    0.01381   -0.73552
 29 O    -0.00136   -0.03477   -1.16338
 30 O     0.00025   -0.00140    1.15368
 31 Pd   -0.00022   -0.02657    0.24309
 32 Pd   -0.00028    0.11219    0.59084
 33 O    -1.21705   -0.01372    0.10633
 34 O     1.21751   -0.01020    0.10731
 35 O     0.00115   -0.00940   -0.37075
 36 O     0.02024   -0.19590   -0.12884
 37 Pd   -0.00128    0.01718   -0.15585
 38 Pd   -0.00002   -0.02388   -0.01497
 39 O    -0.04769   -0.01869    0.00615
 40 O     0.04789   -0.01958    0.00920
 41 O    -0.00051   -0.00249   -0.17792
 42 O     0.00173    0.00016    0.01392
 43 Pd    0.00013   -0.00033   -0.10636
 44 Pd   -0.00546   -0.13489   -0.01292
 45 O    -0.03309   -0.03354    0.02799
 46 O     0.04285   -0.02728    0.04352
 47 O     0.00029    0.03472    0.27742
 48 O    -0.00012    0.01730    0.87731
 49 Pd    0.00041    0.04678   -0.12930
 50 Pd   -0.00009   -0.03930    0.35262
 51 O    -1.45039   -0.01278   -0.73537
 52 O     1.45039   -0.01277   -0.73533
 53 O    -0.00011    0.01086   -1.17662
 54 O     0.00004    0.00025    1.08217
 55 Pd   -0.00002    0.03648    0.26312
 56 Pd    0.00062   -0.00221    0.48192
 57 O    -1.19332    0.02276    0.06399
 58 O     1.19473    0.02025    0.06527
 59 O    -0.00454    0.01236   -0.37599
 60 O     0.00105   -0.01173    0.25548
 61 Pd   -0.00065    0.03875   -0.08760
 62 Pd   -0.00360   -0.00100    0.00361
 63 O     0.03770    0.00309    0.00406
 64 O    -0.03475    0.00275    0.00638
 65 O    -0.00039    0.05276   -0.31059
 66 O     0.00512    0.00344    0.01340
 67 Pd    0.00422    0.03022   -0.26391
 68 Pd   -0.01459   -0.19168   -1.41514
 69 O    -0.07120    0.30420    0.46499
 70 O     0.06964    0.33849    0.48311
 71 O    -0.00491   -0.03450    0.26090
 72 N     0.04300   -0.11974   -1.48349
 73 N    -0.00666   -0.20771    0.20781
 74 O     0.02401   -0.04049   -0.07742
 75 O    -0.03009    0.65822    1.24760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.276547    7.210523   24.060208    ( 0.0000,  0.0000,  0.0000)
  73 N      3.241928    4.929389   24.280208    ( 0.0000,  0.0000,  0.0000)
  74 O      3.140251    4.294519   25.226475    ( 0.0000,  0.0000,  0.0000)
  75 O      3.270034    8.181119   24.632394    ( 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  14:49:00  -2.37   +inf  -352.117739    3      1      
iter:   2  14:53:43  -2.15  -2.26  -369.356900    37     1      
iter:   3  14:58:26  -2.70  -1.43  -352.267306    37     1      
iter:   4  15:03:10  -3.19  -2.15  -351.871042    4      1      
iter:   5  15:07:54  -3.39  -2.52  -351.767417    3      1      
iter:   6  15:12:36  -4.10  -2.93  -351.754407    3      1      
iter:   7  15:17:19  -4.69  -3.35  -351.750118    3      1      
iter:   8  15:22:03  -4.87  -3.37  -351.751958    3      1      
iter:   9  15:26:47  -5.30  -3.78  -351.751482    2      1      
iter:  10  15:31:32  -5.49  -3.80  -351.751904    2      1      
iter:  11  15:36:17  -5.48  -3.80  -351.750723    2      1      
iter:  12  15:41:02  -5.44  -3.47  -351.751025    2      1      
iter:  13  15:45:49  -5.43  -3.94  -351.749819    3      1      
iter:  14  15:50:35  -5.73  -3.70  -351.750893    3      1      
iter:  15  15:55:19  -5.96  -4.15  -351.750463    2      1      
iter:  16  16:00:04  -6.21  -4.29  -351.750777    2      1      
iter:  17  16:04:50  -6.59  -4.39  -351.750532    2      1      
iter:  18  16:09:34  -6.73  -4.58  -351.750472    2      1      
iter:  19  16:14:19  -6.90  -4.36  -351.750680    2      1      
iter:  20  16:19:01  -7.00  -4.35  -351.750933    2      1      
iter:  21  16:23:44  -6.87  -4.12  -351.750535    2      1      
iter:  22  16:28:26  -7.11  -4.60  -351.750704    2      1      
iter:  23  16:33:10  -7.44  -4.81  -351.750675    2      1      

Converged after 23 iterations.

Dipole moment: (-56.968805, -50.256408, 1.296520) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +48.478098
Potential:     -259.039479
External:        +0.000000
XC:            -162.347846
Entropy (-ST):   -2.249952
Local:          +22.283528
--------------------------
Free energy:   -352.875651
Extrapolated:  -351.750675

Fermi level: -5.76793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81263    0.13554
  0   346     -5.79974    0.12863
  0   347     -5.78306    0.11950
  0   348     -5.72557    0.08792

  1   345     -5.75882    0.21210
  1   346     -5.74221    0.19380
  1   347     -5.73364    0.18449
  1   348     -5.72295    0.17306



Forces in eV/Ang:
  0 O    -0.00018   -0.02120    0.87480
  1 Pd   -0.00011    0.00165   -0.12789
  2 Pd   -0.00031    0.03983    0.34939
  3 O    -1.44178   -0.00071   -0.73681
  4 O     1.44177   -0.00070   -0.73684
  5 O     0.00045   -0.00490   -1.18772
  6 O     0.00061    0.00424    1.09837
  7 Pd    0.00095   -0.02096    0.28661
  8 Pd    0.00181   -0.03277    0.56863
  9 O    -1.16444    0.00161    0.04697
 10 O     1.16416    0.00025    0.04632
 11 O    -0.00382    0.02620   -0.36780
 12 O    -0.00553    0.24384   -0.13311
 13 Pd    0.00212   -0.09080   -0.08050
 14 Pd    0.00039    0.09485   -0.01809
 15 O     0.04766   -0.02112    0.00843
 16 O    -0.03927   -0.01881    0.01555
 17 O     0.00066    0.00209   -0.09295
 18 O     0.00983   -0.02997    0.01486
 19 Pd   -0.00823    0.05116   -0.24367
 20 Pd   -0.00011    0.08281   -0.06296
 21 O    -0.13236   -0.36557    0.57440
 22 O     0.14157   -0.37818    0.58116
 23 O    -0.00160   -0.02900    0.16846
 24 O     0.00013   -0.00067    0.85407
 25 Pd    0.00003   -0.03653   -0.12321
 26 Pd   -0.00014   -0.00135    0.34615
 27 O    -1.45090    0.01388   -0.73555
 28 O     1.45084    0.01380   -0.73554
 29 O    -0.00136   -0.03459   -1.16507
 30 O     0.00024   -0.00137    1.15914
 31 Pd   -0.00024   -0.02660    0.24553
 32 Pd   -0.00027    0.11161    0.59411
 33 O    -1.21709   -0.01373    0.10695
 34 O     1.21757   -0.01022    0.10794
 35 O     0.00115   -0.00935   -0.36970
 36 O     0.02027   -0.19804   -0.13111
 37 Pd   -0.00136    0.01739   -0.15513
 38 Pd    0.00000   -0.02365   -0.01416
 39 O    -0.04835   -0.01872    0.00626
 40 O     0.04854   -0.01961    0.00930
 41 O    -0.00050   -0.00221   -0.17573
 42 O     0.00196    0.00061    0.01361
 43 Pd    0.00027    0.00026   -0.10402
 44 Pd   -0.00540   -0.13681    0.00286
 45 O    -0.03522   -0.03407    0.02909
 46 O     0.04466   -0.02810    0.04537
 47 O     0.00105    0.03222    0.27737
 48 O    -0.00011    0.01727    0.87795
 49 Pd    0.00039    0.04648   -0.12806
 50 Pd   -0.00010   -0.03931    0.35320
 51 O    -1.45009   -0.01275   -0.73542
 52 O     1.45009   -0.01273   -0.73538
 53 O    -0.00009    0.01093   -1.17717
 54 O     0.00005    0.00024    1.08756
 55 Pd   -0.00004    0.03660    0.26551
 56 Pd    0.00063   -0.00247    0.48295
 57 O    -1.19347    0.02277    0.06480
 58 O     1.19488    0.02027    0.06609
 59 O    -0.00456    0.01238   -0.37537
 60 O     0.00103   -0.01225    0.25814
 61 Pd   -0.00073    0.04083   -0.08683
 62 Pd   -0.00362   -0.00115    0.00443
 63 O     0.03759    0.00316    0.00453
 64 O    -0.03463    0.00293    0.00682
 65 O    -0.00036    0.04888   -0.30555
 66 O     0.00547    0.00311    0.01324
 67 Pd    0.00355    0.02777   -0.26634
 68 Pd   -0.01332   -0.17568   -1.44199
 69 O    -0.07035    0.30814    0.46398
 70 O     0.07028    0.34221    0.48507
 71 O    -0.00518   -0.03340    0.26298
 72 N     0.00984   -0.46099   -1.70939
 73 N    -0.04099   -0.35842    0.37257
 74 O     0.02633    0.09640   -0.26265
 75 O    -0.01879    1.02003    1.47317

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                    O             
                                  
                 O N              
            O     N               
                                  
          O         Pd            
           Pd   O     O           
        O     O   PdO             
         Pd                       
       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      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.283110    7.201569   24.077909    ( 0.0000,  0.0000,  0.0000)
  73 N      3.236506    4.917181   24.268315    ( 0.0000,  0.0000,  0.0000)
  74 O      3.136904    4.261840   25.203651    ( 0.0000,  0.0000,  0.0000)
  75 O      3.272161    8.175558   24.639915    ( 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  16:52:49  -2.28   +inf  -351.753354    3      1      
iter:   2  16:57:36  -2.93  -2.78  -353.428454    3      1      
iter:   3  17:02:23  -3.30  -1.93  -351.740605    3      1      
iter:   4  17:07:07  -3.80  -2.98  -351.751344    3      1      
iter:   5  17:11:50  -4.26  -3.04  -351.736003    3      1      
iter:   6  17:16:33  -4.57  -3.21  -351.730264    2      1      
iter:   7  17:21:15  -4.92  -3.75  -351.732309    3      1      
iter:   8  17:26:03  -5.07  -3.89  -351.731661    2      1      
iter:   9  17:30:49  -4.90  -3.76  -351.731558    2      1      
iter:  10  17:35:35  -4.98  -4.15  -351.730993    2      1      
iter:  11  17:40:21  -5.49  -4.22  -351.732602    2      1      
iter:  12  17:45:07  -5.92  -3.76  -351.731222    2      1      
iter:  13  17:49:51  -6.16  -4.04  -351.730920    2      1      
iter:  14  17:54:38  -6.41  -3.99  -351.731422    3      1      
iter:  15  17:59:24  -6.58  -4.36  -351.731063    2      1      
iter:  16  18:04:12  -6.57  -4.54  -351.731161    2      1      
iter:  17  18:08:59  -7.09  -4.57  -351.731201    2      1      
iter:  18  18:13:44  -6.99  -4.63  -351.730919    2      1      
iter:  19  18:18:26  -6.89  -4.58  -351.731099    2      1      
iter:  20  18:23:08  -7.04  -4.27  -351.731503    2      1      
iter:  21  18:27:49  -7.30  -4.41  -351.731047    2      1      
iter:  22  18:32:30  -7.53  -4.83  -351.731155    2      1      

Converged after 22 iterations.

Dipole moment: (-56.968503, -50.251770, 1.297986) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +48.393014
Potential:     -258.956601
External:        +0.000000
XC:            -162.325484
Entropy (-ST):   -2.253118
Local:          +22.284476
--------------------------
Free energy:   -352.857714
Extrapolated:  -351.731155

Fermi level: -5.76714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81362    0.13648
  0   346     -5.79914    0.12874
  0   347     -5.78236    0.11955
  0   348     -5.72488    0.08798

  1   345     -5.75812    0.21221
  1   346     -5.74148    0.19386
  1   347     -5.73281    0.18444
  1   348     -5.72209    0.17299



Forces in eV/Ang:
  0 O    -0.00018   -0.02122    0.87376
  1 Pd   -0.00013    0.00193   -0.12833
  2 Pd   -0.00031    0.03984    0.34894
  3 O    -1.44190   -0.00072   -0.73691
  4 O     1.44189   -0.00071   -0.73693
  5 O     0.00046   -0.00502   -1.18739
  6 O     0.00061    0.00433    1.09672
  7 Pd    0.00094   -0.02101    0.28577
  8 Pd    0.00182   -0.03209    0.56810
  9 O    -1.16424    0.00167    0.04682
 10 O     1.16396    0.00030    0.04617
 11 O    -0.00383    0.02621   -0.36812
 12 O    -0.00553    0.24580   -0.13328
 13 Pd    0.00208   -0.09109   -0.08128
 14 Pd    0.00040    0.09501   -0.01737
 15 O     0.04817   -0.02123    0.00895
 16 O    -0.03977   -0.01892    0.01607
 17 O     0.00070    0.00230   -0.09301
 18 O     0.00985   -0.02982    0.01472
 19 Pd   -0.00816    0.05124   -0.24453
 20 Pd   -0.00022    0.08291   -0.06156
 21 O    -0.13287   -0.36646    0.57658
 22 O     0.14197   -0.37915    0.58316
 23 O    -0.00159   -0.02888    0.17011
 24 O     0.00013   -0.00059    0.85303
 25 Pd    0.00003   -0.03641   -0.12359
 26 Pd   -0.00013   -0.00135    0.34572
 27 O    -1.45104    0.01391   -0.73554
 28 O     1.45098    0.01383   -0.73553
 29 O    -0.00136   -0.03442   -1.16494
 30 O     0.00023   -0.00145    1.15743
 31 Pd   -0.00025   -0.02660    0.24471
 32 Pd   -0.00027    0.11096    0.59423
 33 O    -1.21685   -0.01366    0.10660
 34 O     1.21735   -0.01017    0.10759
 35 O     0.00113   -0.00934   -0.36995
 36 O     0.02028   -0.20010   -0.13259
 37 Pd   -0.00143    0.01767   -0.15541
 38 Pd    0.00001   -0.02379   -0.01327
 39 O    -0.04857   -0.01869    0.00671
 40 O     0.04876   -0.01957    0.00977
 41 O    -0.00064   -0.00218   -0.17802
 42 O     0.00208    0.00035    0.01334
 43 Pd   -0.00004    0.00080   -0.10291
 44 Pd   -0.00477   -0.13640    0.01689
 45 O    -0.03431   -0.03546    0.02914
 46 O     0.04370   -0.03011    0.04564
 47 O     0.00127    0.03135    0.27775
 48 O    -0.00011    0.01722    0.87694
 49 Pd    0.00039    0.04605   -0.12846
 50 Pd   -0.00010   -0.03932    0.35280
 51 O    -1.45024   -0.01277   -0.73549
 52 O     1.45024   -0.01274   -0.73545
 53 O    -0.00006    0.01098   -1.17603
 54 O     0.00006    0.00023    1.08580
 55 Pd   -0.00005    0.03667    0.26469
 56 Pd    0.00065   -0.00275    0.48090
 57 O    -1.19325    0.02267    0.06458
 58 O     1.19468    0.02018    0.06588
 59 O    -0.00453    0.01237   -0.37582
 60 O     0.00099   -0.01265    0.26094
 61 Pd   -0.00084    0.04230   -0.08737
 62 Pd   -0.00364   -0.00127    0.00492
 63 O     0.03789    0.00327    0.00502
 64 O    -0.03490    0.00310    0.00727
 65 O    -0.00023    0.04517   -0.30513
 66 O     0.00529    0.00328    0.01353
 67 Pd    0.00263    0.02657   -0.26564
 68 Pd   -0.01217   -0.16187   -1.46169
 69 O    -0.07089    0.31240    0.46526
 70 O     0.07235    0.34678    0.48880
 71 O    -0.00529   -0.03257    0.26423
 72 N     0.04273   -0.64204   -1.80716
 73 N    -0.08316   -0.50320    0.62317
 74 O     0.08567    0.23978   -0.45119
 75 O    -0.02877    1.23795    1.54553

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                    O             
                                  
                 O N              
            O     N               
                                  
          O         Pd            
           Pd   O     O           
        O     O   PdO             
         Pd                       
       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      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.290073    7.192014   24.094317    ( 0.0000,  0.0000,  0.0000)
  73 N      3.231564    4.904605   24.256445    ( 0.0000,  0.0000,  0.0000)
  74 O      3.134353    4.229451   25.180319    ( 0.0000,  0.0000,  0.0000)
  75 O      3.274138    8.169594   24.646866    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:52:28  -2.29   +inf  -351.711391    3      1      
iter:   2  18:57:12  -3.14  -3.32  -351.777804    3      1      
iter:   3  19:01:57  -3.59  -2.71  -351.741804    3      1      
iter:   4  19:06:43  -3.91  -2.72  -351.733720    3      1      
iter:   5  19:11:30  -4.23  -2.85  -351.715671    3      1      
iter:   6  19:16:16  -4.57  -3.76  -351.715698    2      1      
iter:   7  19:21:01  -4.86  -3.45  -351.712705    3      1      
iter:   8  19:25:48  -4.91  -3.67  -351.714172    3      1      
iter:   9  19:30:33  -4.85  -3.94  -351.713761    2      1      
iter:  10  19:35:19  -5.36  -4.13  -351.713465    2      1      
iter:  11  19:40:04  -5.73  -4.07  -351.713635    2      1      
iter:  12  19:44:48  -6.10  -4.37  -351.713792    2      1      
iter:  13  19:49:31  -6.31  -4.21  -351.712488    2      1      
iter:  14  19:54:16  -6.56  -3.90  -351.713242    2      1      
iter:  15  19:58:59  -6.58  -4.20  -351.713442    2      1      
iter:  16  20:03:43  -7.00  -4.49  -351.713198    2      1      
iter:  17  20:08:28  -7.06  -4.55  -351.713590    2      1      
iter:  18  20:13:10  -7.21  -4.49  -351.713344    2      1      
iter:  19  20:17:52  -7.42  -4.67  -351.713433    2      1      

Converged after 19 iterations.

Dipole moment: (-56.968014, -50.249305, 1.298848) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +48.380616
Potential:     -258.945230
External:        +0.000000
XC:            -162.303014
Entropy (-ST):   -2.255888
Local:          +22.282139
--------------------------
Free energy:   -352.841377
Extrapolated:  -351.713433

Fermi level: -5.76643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81473    0.13743
  0   346     -5.79862    0.12884
  0   347     -5.78173    0.11959
  0   348     -5.72443    0.08811

  1   345     -5.75744    0.21223
  1   346     -5.74090    0.19400
  1   347     -5.73217    0.18452
  1   348     -5.72130    0.17291



Forces in eV/Ang:
  0 O    -0.00018   -0.02111    0.87338
  1 Pd   -0.00014    0.00217   -0.12822
  2 Pd   -0.00031    0.04017    0.34871
  3 O    -1.44181   -0.00073   -0.73694
  4 O     1.44180   -0.00072   -0.73696
  5 O     0.00046   -0.00507   -1.18724
  6 O     0.00062    0.00478    1.09708
  7 Pd    0.00093   -0.02107    0.28543
  8 Pd    0.00183   -0.03097    0.56825
  9 O    -1.16427    0.00172    0.04690
 10 O     1.16398    0.00035    0.04625
 11 O    -0.00383    0.02658   -0.36837
 12 O    -0.00552    0.24816   -0.13418
 13 Pd    0.00206   -0.09131   -0.08248
 14 Pd    0.00041    0.09547   -0.01767
 15 O     0.04852   -0.02126    0.00896
 16 O    -0.04011   -0.01896    0.01609
 17 O     0.00076    0.00274   -0.09388
 18 O     0.00989   -0.02976    0.01462
 19 Pd   -0.00808    0.05123   -0.24576
 20 Pd   -0.00032    0.08309   -0.06146
 21 O    -0.13303   -0.36740    0.57830
 22 O     0.14201   -0.38016    0.58478
 23 O    -0.00157   -0.02849    0.17110
 24 O     0.00013   -0.00051    0.85285
 25 Pd    0.00003   -0.03586   -0.12321
 26 Pd   -0.00013   -0.00134    0.34578
 27 O    -1.45106    0.01425   -0.73529
 28 O     1.45100    0.01417   -0.73530
 29 O    -0.00135   -0.03425   -1.16511
 30 O     0.00021   -0.00148    1.15698
 31 Pd   -0.00027   -0.02620    0.24429
 32 Pd   -0.00027    0.11038    0.59483
 33 O    -1.21690   -0.01325    0.10651
 34 O     1.21742   -0.00977    0.10751
 35 O     0.00112   -0.00930   -0.37023
 36 O     0.02030   -0.20213   -0.13490
 37 Pd   -0.00150    0.01830   -0.15615
 38 Pd    0.00002   -0.02383   -0.01347
 39 O    -0.04891   -0.01844    0.00656
 40 O     0.04909   -0.01930    0.00962
 41 O    -0.00080   -0.00223   -0.18117
 42 O     0.00223    0.00034    0.01318
 43 Pd   -0.00035    0.00148   -0.10249
 44 Pd   -0.00416   -0.13595    0.03035
 45 O    -0.03352   -0.03658    0.02873
 46 O     0.04276   -0.03179    0.04542
 47 O     0.00167    0.03055    0.27785
 48 O    -0.00011    0.01702    0.87657
 49 Pd    0.00038    0.04523   -0.12811
 50 Pd   -0.00011   -0.03966    0.35263
 51 O    -1.45026   -0.01310   -0.73530
 52 O     1.45026   -0.01308   -0.73526
 53 O    -0.00004    0.01095   -1.17505
 54 O     0.00008   -0.00020    1.08608
 55 Pd   -0.00006    0.03633    0.26425
 56 Pd    0.00067   -0.00351    0.47969
 57 O    -1.19332    0.02223    0.06465
 58 O     1.19476    0.01975    0.06595
 59 O    -0.00452    0.01195   -0.37622
 60 O     0.00094   -0.01343    0.26281
 61 Pd   -0.00093    0.04318   -0.08856
 62 Pd   -0.00368   -0.00178    0.00442
 63 O     0.03796    0.00309    0.00494
 64 O    -0.03495    0.00298    0.00715
 65 O    -0.00011    0.04151   -0.30453
 66 O     0.00524    0.00325    0.01379
 67 Pd    0.00178    0.02529   -0.26504
 68 Pd   -0.01109   -0.14872   -1.48126
 69 O    -0.07055    0.31608    0.46621
 70 O     0.07349    0.35066    0.49268
 71 O    -0.00539   -0.03208    0.26504
 72 N     0.04592   -0.76076   -1.86190
 73 N    -0.07221   -0.61997    0.71972
 74 O     0.07015    0.34858   -0.60813
 75 O    -0.03747    1.36174    1.59641

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                    O             
                                  
                 O N              
            O     N               
                                  
          O         Pd            
           Pd   O     O           
        O     O   PdO             
         Pd                       
       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      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 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      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 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      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.297230    7.181627   24.108914    ( 0.0000,  0.0000,  0.0000)
  73 N      3.227331    4.891086   24.243473    ( 0.0000,  0.0000,  0.0000)
  74 O      3.132191    4.197333   25.156575    ( 0.0000,  0.0000,  0.0000)
  75 O      3.275835    8.162292   24.653413    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:41:15  -2.29   +inf  -351.693865    3      1      
iter:   2  20:45:57  -3.11  -3.19  -351.834230    4      1      
iter:   3  20:50:41  -3.52  -2.57  -351.777463    3      1      
iter:   4  20:55:27  -3.84  -2.52  -351.717438    3      1      
iter:   5  21:00:12  -4.23  -2.87  -351.705617    3      1      
iter:   6  21:04:54  -4.61  -3.31  -351.697350    3      1      
iter:   7  21:09:38  -4.83  -3.77  -351.697186    2      1      
iter:   8  21:14:22  -4.92  -3.72  -351.697103    2      1      
iter:   9  21:19:10  -4.95  -3.56  -351.697981    2      1      
iter:  10  21:23:56  -5.18  -3.95  -351.696888    3      1      
iter:  11  21:28:39  -5.64  -4.10  -351.697203    2      1      
iter:  12  21:33:22  -6.02  -4.27  -351.697376    2      1      
iter:  13  21:38:05  -6.19  -4.46  -351.697396    2      1      
iter:  14  21:42:48  -6.39  -4.08  -351.696725    2      1      
iter:  15  21:47:33  -6.75  -4.33  -351.697101    2      1      
iter:  16  21:52:19  -6.75  -4.69  -351.696817    2      1      
iter:  17  21:57:03  -6.84  -4.44  -351.697259    2      1      
iter:  18  22:01:45  -6.92  -4.45  -351.696742    2      1      
iter:  19  22:06:27  -7.06  -4.19  -351.696980    2      1      
iter:  20  22:11:08  -7.36  -4.62  -351.696950    2      1      
iter:  21  22:15:51  -7.37  -4.79  -351.696987    2      1      
iter:  22  22:20:36  -7.48  -4.58  -351.696905    2      1      

Converged after 22 iterations.

Dipole moment: (-56.967360, -50.248058, 1.297583) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3398776.444983)

Kinetic:        +48.295767
Potential:     -258.882080
External:        +0.000000
XC:            -162.264521
Entropy (-ST):   -2.258657
Local:          +22.283258
--------------------------
Free energy:   -352.826234
Extrapolated:  -351.696905

Fermi level: -5.76698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81696    0.13832
  0   346     -5.79914    0.12883
  0   347     -5.78219    0.11955
  0   348     -5.72520    0.08823

  1   345     -5.75785    0.21209
  1   346     -5.74165    0.19423
  1   347     -5.73285    0.18467
  1   348     -5.72193    0.17300


