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

User:   hao@node503.cluster
Date:   Tue Jan 11 20:22:44 2022
Arch:   x86_64
Pid:    15440
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: 105.85 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             
                  O N              
            O     N                
                    Pd             
          O                        
           Pd   O     O            
        O     O   PdO              
         Pd                        
            Pd  PdO                
       Pd   O O   OPd   O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.247227    7.831404   23.368116    ( 0.0000,  0.0000,  0.0000)
  73 N      2.904325    4.971592   24.035619    ( 0.0000,  0.0000,  0.0000)
  74 O      3.142629    4.291498   24.917097    ( 0.0000,  0.0000,  0.0000)
  75 O      3.217892    8.679041   24.146040    ( 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  -617.669940    4      1      
iter:   2  20:33:43  -0.00  -0.95  -534.081506    38     1      
iter:   3  20:38:29  +0.55  -1.00  -978.244950    39     1      
iter:   4  20:43:14  -0.03  -0.85  -448.790664    39     1      
iter:   5  20:47:57  -0.09  -1.12  -390.509061    34     1      
iter:   6  20:52:41  -0.61  -1.27  -381.154363    37     1      
iter:   7  20:57:26  -1.01  -1.31  -365.727765    4      1      
iter:   8  21:02:12  -1.54  -1.42  -364.215708    37     1      
iter:   9  21:06:57  -1.94  -1.42  -361.268961    4      1      
iter:  10  21:11:43  -2.07  -1.45  -358.912379    36     1      
iter:  11  21:16:28  -2.17  -1.47  -356.942953    4      1      
iter:  12  21:21:13  -2.16  -1.51  -357.896996    34     1      
iter:  13  21:25:58  -2.22  -1.52  -358.827120    3      1      
iter:  14  21:30:42  -2.03  -1.53  -355.440347    4      1      
iter:  15  21:35:27  -2.44  -1.64  -354.510723    3      1      
iter:  16  21:40:13  -2.20  -1.69  -353.299619    4      1      
iter:  17  21:44:57  -2.50  -1.85  -353.080015    3      1      
iter:  18  21:49:43  -2.21  -1.95  -353.050111    4      1      
iter:  19  21:54:29  -2.64  -2.05  -352.842026    3      1      
iter:  20  21:59:14  -2.65  -2.19  -352.712194    4      1      
iter:  21  22:03:58  -2.94  -2.23  -352.595866    4      1      
iter:  22  22:08:43  -3.25  -2.41  -352.539121    3      1      
iter:  23  22:13:28  -3.29  -2.49  -352.525469    3      1      
iter:  24  22:18:14  -3.47  -2.58  -352.533445    3      1      
iter:  25  22:22:59  -3.59  -2.56  -352.525948    3      1      
iter:  26  22:27:44  -3.81  -2.63  -352.514458    3      1      
iter:  27  22:32:28  -3.69  -2.55  -352.540622    3      1      
iter:  28  22:37:13  -3.41  -2.61  -352.509963    2      1      
iter:  29  22:41:56  -3.56  -2.87  -352.507341    3      1      
iter:  30  22:46:40  -3.83  -3.00  -352.498762    3      1      
iter:  31  22:51:24  -4.25  -3.11  -352.496571    3      1      
iter:  32  22:56:08  -4.58  -3.16  -352.497687    3      1      
iter:  33  23:00:52  -4.46  -3.20  -352.499319    3      1      
iter:  34  23:05:36  -4.82  -3.24  -352.496111    3      1      
iter:  35  23:10:21  -5.11  -3.22  -352.496679    3      1      
iter:  36  23:15:06  -5.13  -3.48  -352.496833    3      1      
iter:  37  23:19:51  -5.17  -3.72  -352.496784    2      1      
iter:  38  23:24:37  -5.60  -3.81  -352.496844    2      1      
iter:  39  23:29:22  -5.75  -3.82  -352.496938    2      1      
iter:  40  23:34:06  -5.84  -3.85  -352.497040    2      1      
iter:  41  23:38:50  -5.93  -3.92  -352.496606    2      1      
iter:  42  23:43:35  -6.05  -4.03  -352.496899    2      1      
iter:  43  23:48:19  -6.20  -4.11  -352.496705    2      1      
iter:  44  23:53:03  -6.30  -4.20  -352.496630    2      1      
iter:  45  23:57:47  -6.50  -4.15  -352.496728    2      1      
iter:  46  00:02:32  -6.60  -4.25  -352.496830    2      1      
iter:  47  00:07:16  -6.87  -4.21  -352.496722    2      1      
iter:  48  00:12:00  -6.85  -4.27  -352.496853    2      1      
iter:  49  00:16:45  -6.82  -4.19  -352.496910    2      1      
iter:  50  00:21:29  -7.03  -4.32  -352.496785    2      1      
iter:  51  00:26:14  -7.05  -4.36  -352.496844    2      1      
iter:  52  00:30:58  -7.23  -4.43  -352.496930    2      1      
iter:  53  00:35:42  -7.23  -4.44  -352.496770    2      1      
iter:  54  00:40:26  -7.54  -4.31  -352.496758    2      1      

Converged after 54 iterations.

Dipole moment: (-57.024178, -49.850534, 1.124216) |e|*Ang

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

Kinetic:        +44.148783
Potential:     -255.509551
External:        +0.000000
XC:            -162.376779
Entropy (-ST):   -2.164397
Local:          +22.322987
--------------------------
Free energy:   -353.578956
Extrapolated:  -352.496758

Fermi level: -5.91617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.97122    0.14094
  0   346     -5.94457    0.12678
  0   347     -5.91573    0.11087
  0   348     -5.88222    0.09243

  1   345     -5.90942    0.21473
  1   346     -5.88917    0.19240
  1   347     -5.87913    0.18154
  1   348     -5.86485    0.16642



Forces in eV/Ang:
  0 O    -0.00006   -0.01978    0.88131
  1 Pd   -0.00086   -0.01145   -0.15146
  2 Pd   -0.00047    0.04038    0.35027
  3 O    -1.43987   -0.00051   -0.73644
  4 O     1.43980   -0.00060   -0.73648
  5 O     0.00093   -0.00200   -1.16637
  6 O     0.00085    0.00330    1.09861
  7 Pd    0.00042   -0.01737    0.29074
  8 Pd    0.00170   -0.04519    0.52626
  9 O    -1.15946   -0.00065    0.04341
 10 O     1.15898   -0.00214    0.04282
 11 O    -0.00395    0.02647   -0.36874
 12 O    -0.00481    0.19095   -0.05294
 13 Pd    0.00214   -0.18516   -0.01915
 14 Pd   -0.00078    0.09499   -0.01088
 15 O     0.03118   -0.02298    0.00024
 16 O    -0.02310   -0.02107    0.00737
 17 O     0.00193   -0.00849   -0.11036
 18 O     0.01015   -0.02887    0.00898
 19 Pd   -0.00522    0.07371   -0.20615
 20 Pd    0.00701    0.11090   -0.06607
 21 O    -0.07223   -0.26059    0.43473
 22 O     0.07432   -0.27309    0.44425
 23 O     0.00132   -0.03050    0.16029
 24 O     0.00002   -0.00232    0.86020
 25 Pd    0.00001   -0.03519   -0.14791
 26 Pd    0.00011   -0.00199    0.34595
 27 O    -1.44787    0.01397   -0.73717
 28 O     1.44789    0.01378   -0.73737
 29 O    -0.00138   -0.03564   -1.14986
 30 O    -0.00017   -0.00031    1.16013
 31 Pd   -0.00101   -0.02646    0.24689
 32 Pd   -0.00058    0.11697    0.56345
 33 O    -1.21584   -0.01296    0.10885
 34 O     1.21701   -0.01040    0.10989
 35 O     0.00092   -0.01029   -0.36742
 36 O     0.02107   -0.15797   -0.07437
 37 Pd   -0.00428    0.05635   -0.08877
 38 Pd   -0.00035   -0.02279   -0.00458
 39 O    -0.05084   -0.01878    0.00371
 40 O     0.05134   -0.01913    0.00563
 41 O    -0.00293    0.00422   -0.29201
 42 O     0.00283    0.00045    0.01145
 43 Pd    0.00387   -0.01089   -0.10885
 44 Pd    0.01927   -0.13656    0.23351
 45 O     0.00259   -0.05361    0.03043
 46 O     0.00080   -0.07310    0.05531
 47 O     0.02413    0.01636    0.30945
 48 O    -0.00002    0.01766    0.88230
 49 Pd   -0.00018    0.05782   -0.15166
 50 Pd   -0.00041   -0.03921    0.35233
 51 O    -1.44834   -0.01301   -0.73435
 52 O     1.44839   -0.01277   -0.73433
 53 O     0.00097    0.00972   -1.19877
 54 O     0.00065   -0.00011    1.08909
 55 Pd   -0.00075    0.03330    0.27044
 56 Pd    0.00175    0.00270    0.51547
 57 O    -1.18647    0.02460    0.06150
 58 O     1.18850    0.02258    0.06278
 59 O    -0.00413    0.01242   -0.36533
 60 O    -0.00128   -0.00459    0.17770
 61 Pd   -0.00299    0.10777   -0.04058
 62 Pd   -0.00428   -0.00072    0.02098
 63 O     0.02448    0.00440   -0.00578
 64 O    -0.02193    0.00609   -0.00212
 65 O    -0.00004    0.05736   -0.66900
 66 O     0.00499    0.00156   -0.00138
 67 Pd    0.01539    0.01755   -0.24833
 68 Pd   -0.01544    0.02985   -0.19420
 69 O     0.05082    0.10506    0.28877
 70 O    -0.05838    0.14697    0.26557
 71 O    -0.00752   -0.03362    0.24788
 72 N     0.03233    0.26520   -0.11519
 73 N    -0.00350   -0.19852    0.19256
 74 O    -0.08818    0.25439   -0.49042
 75 O     0.00180    0.00209   -0.26351

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                    Pd             
          O                        
           Pd   O     O            
        O     O   PdO              
         Pd                        
            Pd  PdO                
       Pd   O O   OPd   O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.247767    7.832198   23.368923    ( 0.0000,  0.0000,  0.0000)
  73 N      2.906117    4.968483   24.039606    ( 0.0000,  0.0000,  0.0000)
  74 O      3.141644    4.295920   24.912119    ( 0.0000,  0.0000,  0.0000)
  75 O      3.218021    8.676306   24.144335    ( 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  00:51:26  -3.21   +inf  -353.052185    4      1      
iter:   2  00:56:10  -2.33  -2.30  -361.746619    37     1      
iter:   3  01:00:54  -2.70  -1.55  -352.966180    36     1      
iter:   4  01:05:38  -3.18  -2.24  -352.663338    4      1      
iter:   5  01:10:22  -3.82  -2.70  -352.710911    3      1      
iter:   6  01:15:07  -4.10  -2.48  -352.550568    3      1      
iter:   7  01:19:51  -4.21  -2.89  -352.502940    3      1      
iter:   8  01:24:34  -4.47  -3.22  -352.504936    3      1      
iter:   9  01:29:18  -4.56  -2.92  -352.531470    3      1      
iter:  10  01:34:02  -4.87  -3.09  -352.509694    3      1      
iter:  11  01:38:46  -4.97  -3.28  -352.496195    3      1      
iter:  12  01:43:31  -5.51  -3.53  -352.494919    3      1      
iter:  13  01:48:16  -5.28  -3.50  -352.500832    3      1      
iter:  14  01:53:00  -5.29  -3.37  -352.506851    2      1      
iter:  15  01:57:43  -5.09  -3.14  -352.494636    3      1      
iter:  16  02:02:28  -5.11  -3.96  -352.494757    2      1      
iter:  17  02:07:13  -5.31  -4.15  -352.495350    2      1      
iter:  18  02:11:57  -5.93  -4.17  -352.494824    2      1      
iter:  19  02:16:41  -6.41  -4.25  -352.495217    2      1      
iter:  20  02:21:24  -6.74  -4.51  -352.495193    2      1      
iter:  21  02:26:08  -6.92  -4.39  -352.495191    2      1      
iter:  22  02:30:51  -7.32  -4.36  -352.495228    2      1      
iter:  23  02:35:29  -7.16  -4.66  -352.495370    2      1      
iter:  24  02:40:06  -7.38  -4.54  -352.495163    2      1      
iter:  25  02:44:43  -7.50  -4.61  -352.495304    2      1      

Converged after 25 iterations.

Dipole moment: (-57.025136, -49.854606, 1.170715) |e|*Ang

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

Kinetic:        +46.373059
Potential:     -257.278605
External:        +0.000000
XC:            -162.846436
Entropy (-ST):   -2.162419
Local:          +22.337888
--------------------------
Free energy:   -353.576513
Extrapolated:  -352.495304

Fermi level: -5.87749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.93258    0.14096
  0   346     -5.90625    0.12698
  0   347     -5.87766    0.11120
  0   348     -5.84396    0.09266

  1   345     -5.87092    0.21492
  1   346     -5.85033    0.19222
  1   347     -5.84042    0.18149
  1   348     -5.82591    0.16615



Forces in eV/Ang:
  0 O    -0.00006   -0.01976    0.88468
  1 Pd   -0.00086   -0.01171   -0.15095
  2 Pd   -0.00047    0.04035    0.34929
  3 O    -1.44099   -0.00067   -0.73583
  4 O     1.44092   -0.00075   -0.73586
  5 O     0.00094   -0.00198   -1.16494
  6 O     0.00085    0.00327    1.09307
  7 Pd    0.00044   -0.01760    0.28853
  8 Pd    0.00170   -0.04523    0.52479
  9 O    -1.16003   -0.00084    0.04336
 10 O     1.15955   -0.00233    0.04281
 11 O    -0.00392    0.02639   -0.36882
 12 O    -0.00478    0.19036   -0.05210
 13 Pd    0.00213   -0.18556   -0.02054
 14 Pd   -0.00078    0.09505   -0.01275
 15 O     0.03112   -0.02325   -0.00048
 16 O    -0.02306   -0.02136    0.00670
 17 O     0.00201   -0.00865   -0.11644
 18 O     0.01017   -0.02919    0.00975
 19 Pd   -0.00542    0.07348   -0.21045
 20 Pd    0.00702    0.10869   -0.06475
 21 O    -0.07332   -0.26092    0.43384
 22 O     0.07544   -0.27332    0.44359
 23 O     0.00150   -0.02939    0.16482
 24 O     0.00001   -0.00225    0.86366
 25 Pd    0.00001   -0.03497   -0.14743
 26 Pd    0.00011   -0.00180    0.34509
 27 O    -1.44902    0.01411   -0.73665
 28 O     1.44903    0.01392   -0.73684
 29 O    -0.00136   -0.03559   -1.14839
 30 O    -0.00017   -0.00010    1.15414
 31 Pd   -0.00101   -0.02626    0.24467
 32 Pd   -0.00058    0.11711    0.56157
 33 O    -1.21651   -0.01277    0.10884
 34 O     1.21768   -0.01022    0.10991
 35 O     0.00094   -0.01003   -0.36750
 36 O     0.02095   -0.15748   -0.07338
 37 Pd   -0.00431    0.05686   -0.08980
 38 Pd   -0.00036   -0.02257   -0.00643
 39 O    -0.05104   -0.01858    0.00276
 40 O     0.05149   -0.01889    0.00480
 41 O    -0.00288    0.00451   -0.29998
 42 O     0.00277    0.00072    0.01191
 43 Pd    0.00363   -0.01177   -0.11400
 44 Pd    0.02034   -0.13478    0.22417
 45 O     0.00183   -0.05271    0.03083
 46 O     0.00155   -0.07168    0.05687
 47 O     0.02468    0.01535    0.31901
 48 O    -0.00003    0.01757    0.88578
 49 Pd   -0.00017    0.05786   -0.15106
 50 Pd   -0.00041   -0.03937    0.35146
 51 O    -1.44953   -0.01299   -0.73365
 52 O     1.44958   -0.01276   -0.73362
 53 O     0.00098    0.00966   -1.19727
 54 O     0.00064   -0.00027    1.08306
 55 Pd   -0.00074    0.03332    0.26819
 56 Pd    0.00173    0.00254    0.51373
 57 O    -1.18711    0.02460    0.06151
 58 O     1.18913    0.02260    0.06280
 59 O    -0.00412    0.01225   -0.36514
 60 O    -0.00129   -0.00471    0.17764
 61 Pd   -0.00306    0.10811   -0.04203
 62 Pd   -0.00441   -0.00099    0.01894
 63 O     0.02430    0.00451   -0.00635
 64 O    -0.02179    0.00618   -0.00261
 65 O     0.00011    0.05680   -0.67529
 66 O     0.00476    0.00152   -0.00049
 67 Pd    0.01508    0.01889   -0.25344
 68 Pd   -0.01462    0.03103   -0.20032
 69 O     0.04937    0.10476    0.28945
 70 O    -0.05668    0.14664    0.26667
 71 O    -0.00761   -0.03417    0.25310
 72 N     0.04020   -0.04815   -0.39491
 73 N    -0.24704    0.54285   -0.75621
 74 O     0.17702   -0.48064    0.44505
 75 O    -0.00923    0.31282    0.02171

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                    Pd             
          O                        
           Pd   O     O            
        O     O   PdO              
         Pd                        
            Pd  PdO                
       Pd   O O   OPd   O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.248426    7.829863   23.367524    ( 0.0000,  0.0000,  0.0000)
  73 N      2.906022    4.971860   24.035409    ( 0.0000,  0.0000,  0.0000)
  74 O      3.143032    4.294068   24.915503    ( 0.0000,  0.0000,  0.0000)
  75 O      3.218071    8.675899   24.145337    ( 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  03:09:51  -3.29   +inf  -353.044683    4      1      
iter:   2  03:14:35  -2.26  -2.20  -363.444736    36     1      
iter:   3  03:19:19  -2.06  -1.58  -360.273827    35     1      
iter:   4  03:24:02  -2.28  -1.65  -355.846538    3      1      
iter:   5  03:28:47  -2.66  -1.86  -353.257349    4      1      
iter:   6  03:33:31  -3.25  -2.20  -352.810179    3      1      
iter:   7  03:38:15  -3.20  -2.68  -352.857947    4      1      
iter:   8  03:42:59  -3.25  -2.27  -352.588702    4      1      
iter:   9  03:47:45  -4.02  -2.71  -352.518414    3      1      
iter:  10  03:52:29  -4.35  -3.10  -352.500595    3      1      
iter:  11  03:57:14  -4.93  -3.64  -352.505425    3      1      
iter:  12  04:01:59  -5.42  -3.54  -352.503877    2      1      
iter:  13  04:06:44  -5.73  -3.50  -352.502739    2      1      
iter:  14  04:11:28  -5.57  -3.63  -352.497349    3      1      
iter:  15  04:16:14  -5.58  -3.70  -352.498567    3      1      
iter:  16  04:20:58  -5.39  -3.84  -352.497123    2      1      
iter:  17  04:25:43  -5.76  -3.99  -352.497701    2      1      
iter:  18  04:30:28  -6.03  -4.23  -352.497637    1      1      
iter:  19  04:35:12  -6.33  -4.13  -352.497621    2      1      
iter:  20  04:39:57  -6.67  -4.38  -352.497675    2      1      
iter:  21  04:44:41  -6.90  -4.44  -352.498044    2      1      
iter:  22  04:49:25  -7.34  -4.48  -352.497684    2      1      
iter:  23  04:54:11  -7.14  -4.57  -352.497694    2      1      
iter:  24  04:58:54  -7.41  -4.43  -352.497811    2      1      

Converged after 24 iterations.

Dipole moment: (-57.023258, -49.856898, 1.133643) |e|*Ang

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

Kinetic:        +44.639808
Potential:     -255.880490
External:        +0.000000
XC:            -162.476789
Entropy (-ST):   -2.163747
Local:          +22.301533
--------------------------
Free energy:   -353.579685
Extrapolated:  -352.497811

Fermi level: -5.90843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96350    0.14096
  0   346     -5.93690    0.12682
  0   347     -5.90811    0.11093
  0   348     -5.87450    0.09244

  1   345     -5.90171    0.21476
  1   346     -5.88140    0.19236
  1   347     -5.87139    0.18153
  1   348     -5.85702    0.16632



Forces in eV/Ang:
  0 O    -0.00007   -0.01979    0.88513
  1 Pd   -0.00087   -0.01152   -0.15041
  2 Pd   -0.00047    0.04032    0.34665
  3 O    -1.43996   -0.00053   -0.73581
  4 O     1.43989   -0.00062   -0.73585
  5 O     0.00098   -0.00198   -1.16487
  6 O     0.00086    0.00324    1.09635
  7 Pd    0.00042   -0.01746    0.28988
  8 Pd    0.00171   -0.04517    0.52539
  9 O    -1.15945   -0.00068    0.04360
 10 O     1.15896   -0.00217    0.04302
 11 O    -0.00395    0.02631   -0.36755
 12 O    -0.00486    0.19083   -0.05348
 13 Pd    0.00205   -0.18481   -0.01945
 14 Pd   -0.00074    0.09453   -0.01113
 15 O     0.03133   -0.02304   -0.00016
 16 O    -0.02325   -0.02112    0.00695
 17 O     0.00199   -0.00839   -0.11161
 18 O     0.01025   -0.02956    0.00832
 19 Pd   -0.00510    0.07379   -0.20915
 20 Pd    0.00681    0.11082   -0.05774
 21 O    -0.07262   -0.25991    0.43144
 22 O     0.07460   -0.27233    0.44170
 23 O     0.00136   -0.02936    0.15822
 24 O    -0.00001   -0.00232    0.86399
 25 Pd    0.00000   -0.03515   -0.14690
 26 Pd    0.00012   -0.00195    0.34233
 27 O    -1.44793    0.01395   -0.73658
 28 O     1.44795    0.01376   -0.73677
 29 O    -0.00135   -0.03568   -1.14833
 30 O    -0.00018   -0.00021    1.15787
 31 Pd   -0.00101   -0.02646    0.24593
 32 Pd   -0.00056    0.11677    0.56229
 33 O    -1.21590   -0.01299    0.10895
 34 O     1.21707   -0.01045    0.11000
 35 O     0.00092   -0.01013   -0.36630
 36 O     0.02099   -0.15766   -0.07426
 37 Pd   -0.00443    0.05609   -0.08858
 38 Pd   -0.00025   -0.02234   -0.00523
 39 O    -0.05018   -0.01880    0.00297
 40 O     0.05068   -0.01919    0.00487
 41 O    -0.00274    0.00490   -0.29167
 42 O     0.00315    0.00053    0.01141
 43 Pd    0.00427   -0.01063   -0.10977
 44 Pd    0.02046   -0.13922    0.23777
 45 O     0.00064   -0.05318    0.02838
 46 O     0.00245   -0.07201    0.05480
 47 O     0.02568    0.01690    0.30937
 48 O    -0.00004    0.01765    0.88618
 49 Pd   -0.00019    0.05785   -0.15067
 50 Pd   -0.00041   -0.03919    0.34876
 51 O    -1.44843   -0.01297   -0.73368
 52 O     1.44848   -0.01273   -0.73365
 53 O     0.00106    0.00970   -1.19760
 54 O     0.00068   -0.00013    1.08664
 55 Pd   -0.00075    0.03337    0.26958
 56 Pd    0.00176    0.00301    0.51437
 57 O    -1.18636    0.02465    0.06164
 58 O     1.18839    0.02264    0.06292
 59 O    -0.00415    0.01243   -0.36404
 60 O    -0.00149   -0.00455    0.17716
 61 Pd   -0.00323    0.10737   -0.04159
 62 Pd   -0.00424   -0.00065    0.02058
 63 O     0.02447    0.00447   -0.00620
 64 O    -0.02187    0.00615   -0.00256
 65 O     0.00022    0.05777   -0.67055
 66 O     0.00482    0.00204   -0.00216
 67 Pd    0.01531    0.01730   -0.24893
 68 Pd   -0.01406    0.03139   -0.19745
 69 O     0.05059    0.10357    0.28676
 70 O    -0.05834    0.14533    0.26506
 71 O    -0.00747   -0.03531    0.24697
 72 N     0.02685    0.17899   -0.17663
 73 N    -0.04947   -0.06783    0.01526
 74 O    -0.03376    0.10179   -0.29933
 75 O    -0.00170    0.08736   -0.18475

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                    Pd             
          O                        
           Pd   O     O            
        O     O   PdO              
         Pd                        
            Pd  PdO                
       Pd   O O   OPd   O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.249153    7.828422   23.366915    ( 0.0000,  0.0000,  0.0000)
  73 N      2.907100    4.972060   24.035098    ( 0.0000,  0.0000,  0.0000)
  74 O      3.143407    4.295493   24.914742    ( 0.0000,  0.0000,  0.0000)
  75 O      3.218174    8.674239   24.145225    ( 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  05:09:32  -4.53   +inf  -352.527816    3      1      
iter:   2  05:14:17  -3.70  -2.92  -353.028088    3      1      
iter:   3  05:19:01  -3.90  -2.18  -352.510312    3      1      
iter:   4  05:23:46  -4.41  -2.78  -352.503041    3      1      
iter:   5  05:28:30  -5.49  -3.63  -352.499293    3      1      
iter:   6  05:33:16  -5.96  -3.95  -352.498912    2      1      
iter:   7  05:38:02  -6.19  -3.92  -352.497794    2      1      
iter:   8  05:42:48  -6.47  -4.56  -352.497874    2      1      
iter:   9  05:47:33  -6.57  -4.62  -352.497958    2      1      
iter:  10  05:52:18  -6.59  -4.54  -352.498311    2      1      
iter:  11  05:57:04  -7.05  -4.19  -352.498024    2      1      
iter:  12  06:01:48  -7.43  -4.62  -352.497799    2      1      

Converged after 12 iterations.

Dipole moment: (-57.023673, -49.861840, 1.137640) |e|*Ang

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

Kinetic:        +44.893832
Potential:     -256.106149
External:        +0.000000
XC:            -162.534385
Entropy (-ST):   -2.163703
Local:          +22.330754
--------------------------
Free energy:   -353.579651
Extrapolated:  -352.497799

Fermi level: -5.90510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96009    0.14091
  0   346     -5.93362    0.12685
  0   347     -5.90503    0.11107
  0   348     -5.87137    0.09255

  1   345     -5.89835    0.21472
  1   346     -5.87795    0.19223
  1   347     -5.86799    0.18145
  1   348     -5.85365    0.16628



Forces in eV/Ang:
  0 O    -0.00005   -0.01975    0.88530
  1 Pd   -0.00086   -0.01141   -0.15142
  2 Pd   -0.00047    0.04039    0.34902
  3 O    -1.44059   -0.00045   -0.73557
  4 O     1.44052   -0.00054   -0.73561
  5 O     0.00092   -0.00202   -1.16501
  6 O     0.00084    0.00336    1.09270
  7 Pd    0.00042   -0.01735    0.28894
  8 Pd    0.00170   -0.04510    0.52498
  9 O    -1.16021   -0.00057    0.04306
 10 O     1.15972   -0.00208    0.04249
 11 O    -0.00389    0.02645   -0.36991
 12 O    -0.00477    0.19124   -0.05189
 13 Pd    0.00207   -0.18530   -0.02069
 14 Pd   -0.00077    0.09494   -0.01309
 15 O     0.03116   -0.02303   -0.00048
 16 O    -0.02306   -0.02112    0.00663
 17 O     0.00196   -0.00843   -0.11431
 18 O     0.01001   -0.02889    0.00952
 19 Pd   -0.00520    0.07356   -0.20868
 20 Pd    0.00678    0.10961   -0.06621
 21 O    -0.07316   -0.26043    0.43149
 22 O     0.07497   -0.27309    0.44167
 23 O     0.00136   -0.03056    0.15804
 24 O     0.00002   -0.00237    0.86423
 25 Pd    0.00001   -0.03517   -0.14787
 26 Pd    0.00011   -0.00204    0.34469
 27 O    -1.44863    0.01396   -0.73635
 28 O     1.44864    0.01377   -0.73654
 29 O    -0.00135   -0.03563   -1.14859
 30 O    -0.00016   -0.00037    1.15431
 31 Pd   -0.00101   -0.02644    0.24505
 32 Pd   -0.00059    0.11685    0.56192
 33 O    -1.21663   -0.01294    0.10850
 34 O     1.21780   -0.01039    0.10956
 35 O     0.00094   -0.01030   -0.36841
 36 O     0.02094   -0.15737   -0.07335
 37 Pd   -0.00434    0.05637   -0.08997
 38 Pd   -0.00034   -0.02273   -0.00698
 39 O    -0.05088   -0.01871    0.00270
 40 O     0.05134   -0.01903    0.00468
 41 O    -0.00278    0.00418   -0.29948
 42 O     0.00285    0.00051    0.01154
 43 Pd    0.00394   -0.01109   -0.11311
 44 Pd    0.01999   -0.13711    0.22661
 45 O     0.00212   -0.05314    0.02580
 46 O     0.00118   -0.07235    0.05111
 47 O     0.02526    0.01682    0.30832
 48 O    -0.00003    0.01765    0.88628
 49 Pd   -0.00018    0.05779   -0.15163
 50 Pd   -0.00041   -0.03917    0.35106
 51 O    -1.44906   -0.01306   -0.73351
 52 O     1.44911   -0.01282   -0.73349
 53 O     0.00095    0.00967   -1.19727
 54 O     0.00063   -0.00009    1.08339
 55 Pd   -0.00075    0.03324    0.26866
 56 Pd    0.00174    0.00292    0.51418
 57 O    -1.18720    0.02451    0.06113
 58 O     1.18922    0.02250    0.06241
 59 O    -0.00408    0.01247   -0.36614
 60 O    -0.00130   -0.00451    0.17770
 61 Pd   -0.00307    0.10728   -0.04224
 62 Pd   -0.00436   -0.00064    0.01859
 63 O     0.02457    0.00432   -0.00660
 64 O    -0.02202    0.00601   -0.00294
 65 O    -0.00012    0.05900   -0.67200
 66 O     0.00446    0.00151   -0.00077
 67 Pd    0.01505    0.01808   -0.25146
 68 Pd   -0.01304    0.02741   -0.19856
 69 O     0.04966    0.10357    0.28358
 70 O    -0.05687    0.14615    0.26314
 71 O    -0.00778   -0.03406    0.24632
 72 N     0.02530    0.17076   -0.15932
 73 N    -0.05033   -0.01952   -0.05124
 74 O     0.00146    0.04947   -0.22849
 75 O     0.00091    0.08583   -0.17528

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                    Pd             
          O                        
           Pd   O     O            
        O     O   PdO              
         Pd                        
            Pd  PdO                
       Pd   O O   OPd   O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.251650    7.823486   23.365032    ( 0.0000,  0.0000,  0.0000)
  73 N      2.910822    4.973267   24.033244    ( 0.0000,  0.0000,  0.0000)
  74 O      3.145155    4.299829   24.912804    ( 0.0000,  0.0000,  0.0000)
  75 O      3.218570    8.668518   24.144831    ( 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  06:59:51  -3.53   +inf  -352.753226    4      1      
iter:   2  07:04:36  -2.45  -2.37  -362.412598    36     1      
iter:   3  07:09:21  -2.97  -1.54  -352.772404    4      1      
iter:   4  07:14:05  -3.17  -2.38  -352.540567    4      1      
iter:   5  07:18:49  -4.03  -2.83  -352.521408    3      1      
iter:   6  07:23:34  -4.48  -2.99  -352.503272    3      1      
iter:   7  07:28:19  -5.12  -3.33  -352.499139    3      1      
iter:   8  07:33:04  -5.26  -3.50  -352.499165    2      1      
iter:   9  07:37:49  -5.10  -3.37  -352.503623    3      1      
iter:  10  07:42:33  -5.52  -3.36  -352.498122    3      1      
iter:  11  07:47:17  -6.17  -3.86  -352.498103    2      1      
iter:  12  07:52:02  -6.24  -3.95  -352.497994    2      1      
iter:  13  07:56:47  -6.07  -4.13  -352.497699    2      1      
iter:  14  08:01:33  -6.32  -4.07  -352.498163    2      1      
iter:  15  08:06:18  -6.47  -4.18  -352.497890    2      1      
iter:  16  08:11:02  -6.86  -4.24  -352.497384    2      1      
iter:  17  08:15:47  -6.80  -4.33  -352.497923    2      1      
iter:  18  08:20:32  -7.02  -4.50  -352.497867    2      1      
iter:  19  08:25:11  -7.24  -4.73  -352.497806    2      1      
iter:  20  08:29:48  -7.61  -4.90  -352.497849    2      1      

Converged after 20 iterations.

Dipole moment: (-57.023022, -49.878138, 1.142883) |e|*Ang

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

Kinetic:        +44.984395
Potential:     -256.151729
External:        +0.000000
XC:            -162.575460
Entropy (-ST):   -2.162148
Local:          +22.326019
--------------------------
Free energy:   -353.578924
Extrapolated:  -352.497849

Fermi level: -5.90120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95620    0.14092
  0   346     -5.92976    0.12687
  0   347     -5.90122    0.11112
  0   348     -5.86750    0.09257

  1   345     -5.89453    0.21481
  1   346     -5.87401    0.19219
  1   347     -5.86405    0.18142
  1   348     -5.84961    0.16614



Forces in eV/Ang:
  0 O    -0.00006   -0.01978    0.88513
  1 Pd   -0.00087   -0.01146   -0.15207
  2 Pd   -0.00047    0.04034    0.34767
  3 O    -1.44092   -0.00050   -0.73697
  4 O     1.44085   -0.00059   -0.73700
  5 O     0.00094   -0.00202   -1.16534
  6 O     0.00087    0.00328    1.09421
  7 Pd    0.00040   -0.01743    0.28866
  8 Pd    0.00172   -0.04521    0.52481
  9 O    -1.16025   -0.00068    0.04313
 10 O     1.15978   -0.00217    0.04256
 11 O    -0.00397    0.02636   -0.36910
 12 O    -0.00473    0.19065   -0.05344
 13 Pd    0.00193   -0.18608   -0.02088
 14 Pd   -0.00074    0.09503   -0.01253
 15 O     0.03133   -0.02310   -0.00093
 16 O    -0.02324   -0.02119    0.00616
 17 O     0.00189   -0.00865   -0.11797
 18 O     0.01030   -0.02919    0.00789
 19 Pd   -0.00502    0.07357   -0.20670
 20 Pd    0.00642    0.10937   -0.06121
 21 O    -0.07319   -0.26079    0.43383
 22 O     0.07496   -0.27376    0.44458
 23 O     0.00118   -0.02924    0.16251
 24 O     0.00000   -0.00238    0.86400
 25 Pd    0.00000   -0.03517   -0.14855
 26 Pd    0.00012   -0.00199    0.34328
 27 O    -1.44892    0.01398   -0.73775
 28 O     1.44894    0.01378   -0.73795
 29 O    -0.00138   -0.03569   -1.14868
 30 O    -0.00017   -0.00028    1.15580
 31 Pd   -0.00101   -0.02643    0.24475
 32 Pd   -0.00060    0.11705    0.56146
 33 O    -1.21662   -0.01293    0.10864
 34 O     1.21781   -0.01039    0.10969
 35 O     0.00092   -0.01021   -0.36768
 36 O     0.02112   -0.15679   -0.07372
 37 Pd   -0.00443    0.05665   -0.08993
 38 Pd   -0.00029   -0.02275   -0.00649
 39 O    -0.05076   -0.01879    0.00236
 40 O     0.05126   -0.01913    0.00430
 41 O    -0.00298    0.00531   -0.29915
 42 O     0.00304    0.00003    0.01070
 43 Pd    0.00391   -0.01136   -0.11040
 44 Pd    0.02038   -0.13935    0.23540
 45 O     0.00161   -0.05364    0.02992
 46 O     0.00186   -0.07246    0.05573
 47 O     0.02484    0.01705    0.31489
 48 O    -0.00003    0.01767    0.88611
 49 Pd   -0.00018    0.05791   -0.15231
 50 Pd   -0.00042   -0.03918    0.34965
 51 O    -1.44936   -0.01302   -0.73483
 52 O     1.44941   -0.01278   -0.73481
 53 O     0.00100    0.00962   -1.19763
 54 O     0.00068   -0.00010    1.08474
 55 Pd   -0.00076    0.03327    0.26842
 56 Pd    0.00175    0.00320    0.51411
 57 O    -1.18718    0.02461    0.06129
 58 O     1.18922    0.02260    0.06256
 59 O    -0.00418    0.01244   -0.36543
 60 O    -0.00128   -0.00409    0.17652
 61 Pd   -0.00323    0.10588   -0.04255
 62 Pd   -0.00434   -0.00051    0.01903
 63 O     0.02463    0.00431   -0.00683
 64 O    -0.02204    0.00601   -0.00324
 65 O    -0.00028    0.06082   -0.67206
 66 O     0.00504    0.00221   -0.00230
 67 Pd    0.01461    0.01838   -0.24865
 68 Pd   -0.01103    0.02350   -0.19644
 69 O     0.05187    0.10220    0.28440
 70 O    -0.05885    0.14474    0.26655
 71 O    -0.00777   -0.03531    0.24995
 72 N    -0.00088    0.17629   -0.14756
 73 N    -0.14965    0.16762   -0.28772
 74 O     0.05234   -0.12271   -0.01668
 75 O    -0.00370    0.06346   -0.20245

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                    Pd             
          O                        
           Pd   O     O            
        O     O   PdO              
         Pd                        
            Pd  PdO                
       Pd   O O   OPd   O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.253993    7.817742   23.363276    ( 0.0000,  0.0000,  0.0000)
  73 N      2.913387    4.977979   24.027005    ( 0.0000,  0.0000,  0.0000)
  74 O      3.148119    4.301369   24.914867    ( 0.0000,  0.0000,  0.0000)
  75 O      3.218956    8.662055   24.144454    ( 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  09:10:22  -3.22   +inf  -352.775988    4      1      
iter:   2  09:15:07  -2.53  -2.35  -357.593610    35     1      
iter:   3  09:19:51  -2.25  -1.73  -358.950787    36     1      
iter:   4  09:24:35  -2.42  -1.69  -354.509913    3      1      
iter:   5  09:29:20  -2.86  -1.96  -352.926485    4      1      
iter:   6  09:34:04  -3.50  -2.35  -352.687015    3      1      
iter:   7  09:38:49  -3.25  -2.78  -352.857738    4      1      
iter:   8  09:43:32  -3.34  -2.21  -352.548579    4      1      
iter:   9  09:48:17  -4.23  -3.03  -352.521054    3      1      
iter:  10  09:53:01  -4.87  -3.17  -352.508612    3      1      
iter:  11  09:57:45  -4.72  -3.50  -352.522739    3      1      
iter:  12  10:02:29  -5.01  -2.84  -352.501901    3      1      
iter:  13  10:07:13  -5.42  -3.57  -352.499182    2      1      
iter:  14  10:11:57  -5.38  -3.70  -352.495117    2      1      
iter:  15  10:16:41  -5.68  -3.88  -352.496598    3      1      
iter:  16  10:21:26  -5.60  -3.90  -352.494293    3      1      
iter:  17  10:26:10  -5.62  -3.90  -352.495049    3      1      
iter:  18  10:30:55  -6.00  -4.44  -352.494947    2      1      
iter:  19  10:35:39  -6.77  -4.18  -352.494828    2      1      
iter:  20  10:40:23  -7.10  -4.26  -352.494872    2      1      
iter:  21  10:45:09  -7.04  -4.45  -352.494932    2      1      
iter:  22  10:49:47  -7.30  -4.59  -352.494798    2      1      
iter:  23  10:54:25  -7.40  -4.59  -352.494904    2      1      

Converged after 23 iterations.

Dipole moment: (-57.020420, -49.887553, 1.113285) |e|*Ang

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

Kinetic:        +43.915395
Potential:     -255.305188
External:        +0.000000
XC:            -162.333541
Entropy (-ST):   -2.162835
Local:          +22.309849
--------------------------
Free energy:   -353.576321
Extrapolated:  -352.494904

Fermi level: -5.92604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.98097    0.14089
  0   346     -5.95446    0.12679
  0   347     -5.92602    0.11110
  0   348     -5.89214    0.09246

  1   345     -5.91927    0.21471
  1   346     -5.89883    0.19218
  1   347     -5.88886    0.18138
  1   348     -5.87442    0.16610



Forces in eV/Ang:
  0 O    -0.00007   -0.01986    0.88541
  1 Pd   -0.00088   -0.01154   -0.15214
  2 Pd   -0.00046    0.04020    0.34764
  3 O    -1.44049   -0.00063   -0.73559
  4 O     1.44042   -0.00073   -0.73561
  5 O     0.00103   -0.00204   -1.16462
  6 O     0.00084    0.00317    1.09110
  7 Pd    0.00039   -0.01759    0.28795
  8 Pd    0.00174   -0.04519    0.52445
  9 O    -1.15997   -0.00077    0.04267
 10 O     1.15949   -0.00228    0.04210
 11 O    -0.00392    0.02623   -0.36922
 12 O    -0.00498    0.19095   -0.05398
 13 Pd    0.00180   -0.18707   -0.02179
 14 Pd   -0.00071    0.09479   -0.01234
 15 O     0.03160   -0.02315   -0.00128
 16 O    -0.02348   -0.02125    0.00584
 17 O     0.00227   -0.00909   -0.11464
 18 O     0.01013   -0.02931    0.00863
 19 Pd   -0.00481    0.07382   -0.20558
 20 Pd    0.00592    0.11283   -0.05538
 21 O    -0.07212   -0.26064    0.43197
 22 O     0.07360   -0.27373    0.44352
 23 O     0.00112   -0.02976    0.15609
 24 O    -0.00002   -0.00236    0.86427
 25 Pd   -0.00000   -0.03516   -0.14870
 26 Pd    0.00013   -0.00187    0.34315
 27 O    -1.44844    0.01395   -0.73642
 28 O     1.44846    0.01376   -0.73661
 29 O    -0.00132   -0.03578   -1.14809
 30 O    -0.00022   -0.00017    1.15280
 31 Pd   -0.00101   -0.02649    0.24415
 32 Pd   -0.00060    0.11707    0.56096
 33 O    -1.21628   -0.01296    0.10820
 34 O     1.21747   -0.01042    0.10926
 35 O     0.00092   -0.01014   -0.36766
 36 O     0.02097   -0.15586   -0.07405
 37 Pd   -0.00457    0.05609   -0.09160
 38 Pd   -0.00025   -0.02258   -0.00680
 39 O    -0.05034   -0.01887    0.00199
 40 O     0.05084   -0.01922    0.00389
 41 O    -0.00246    0.00633   -0.29392
 42 O     0.00316    0.00030    0.01140
 43 Pd    0.00432   -0.01038   -0.10596
 44 Pd    0.02132   -0.14710    0.24453
 45 O     0.00169   -0.05413    0.02698
 46 O     0.00165   -0.07335    0.05341
 47 O     0.02574    0.01824    0.30576
 48 O    -0.00004    0.01769    0.88649
 49 Pd   -0.00019    0.05804   -0.15245
 50 Pd   -0.00042   -0.03916    0.34964
 51 O    -1.44892   -0.01286   -0.73344
 52 O     1.44897   -0.01261   -0.73342
 53 O     0.00113    0.00958   -1.19720
 54 O     0.00069   -0.00010    1.08126
 55 Pd   -0.00076    0.03345    0.26775
 56 Pd    0.00177    0.00359    0.51323
 57 O    -1.18679    0.02474    0.06076
 58 O     1.18883    0.02273    0.06204
 59 O    -0.00409    0.01247   -0.36544
 60 O    -0.00171   -0.00423    0.17604
 61 Pd   -0.00347    0.10545   -0.04447
 62 Pd   -0.00430   -0.00025    0.01922
 63 O     0.02488    0.00429   -0.00745
 64 O    -0.02221    0.00600   -0.00383
 65 O     0.00025    0.06392   -0.67054
 66 O     0.00439    0.00216   -0.00187
 67 Pd    0.01408    0.01711   -0.24573
 68 Pd   -0.00796    0.01548   -0.20815
 69 O     0.05488    0.10152    0.27896
 70 O    -0.06168    0.14483    0.26262
 71 O    -0.00799   -0.03556    0.24449
 72 N    -0.03341    0.26700   -0.11511
 73 N     0.03163   -0.35174    0.42323
 74 O    -0.11923    0.38992   -0.67246
 75 O    -0.00242    0.01471   -0.23190

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                    Pd             
          O                        
           Pd   O     O            
        O     O   PdO              
         Pd                        
            Pd  PdO                
       Pd   O O   OPd   O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.255921    7.812753   23.361917    ( 0.0000,  0.0000,  0.0000)
  73 N      2.917290    4.978871   24.026154    ( 0.0000,  0.0000,  0.0000)
  74 O      3.149861    4.307229   24.911524    ( 0.0000,  0.0000,  0.0000)
  75 O      3.219363    8.654471   24.143419    ( 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  11:05:00  -3.29   +inf  -353.136544    4      1      
iter:   2  11:09:45  -2.03  -2.17  -376.811650    36     1      
iter:   3  11:14:29  -2.57  -1.37  -353.141276    36     1      
iter:   4  11:19:14  -2.95  -2.19  -352.575312    4      1      
iter:   5  11:23:58  -3.68  -2.78  -352.568582    3      1      
iter:   6  11:28:42  -4.05  -2.71  -352.533348    3      1      
iter:   7  11:33:28  -4.48  -2.96  -352.498186    3      1      
iter:   8  11:38:13  -4.76  -3.26  -352.500015    3      1      
iter:   9  11:42:58  -4.72  -3.13  -352.503255    3      1      
iter:  10  11:47:42  -4.95  -3.27  -352.499763    3      1      
iter:  11  11:52:26  -5.55  -3.42  -352.497425    2      1      
iter:  12  11:57:11  -5.71  -3.61  -352.497709    2      1      
iter:  13  12:01:56  -5.46  -3.67  -352.497099    3      1      
iter:  14  12:06:41  -5.80  -3.48  -352.496867    3      1      
iter:  15  12:11:25  -5.69  -4.02  -352.496982    2      1      
iter:  16  12:16:10  -5.83  -4.30  -352.496438    2      1      
iter:  17  12:20:54  -6.06  -4.19  -352.496822    2      1      
iter:  18  12:25:39  -6.62  -4.33  -352.496740    2      1      
iter:  19  12:30:17  -7.06  -4.68  -352.496760    2      1      
iter:  20  12:34:55  -7.30  -4.74  -352.496849    2      1      
iter:  21  12:39:32  -7.74  -4.73  -352.496763    2      1      

Converged after 21 iterations.

Dipole moment: (-57.020686, -49.903204, 1.131390) |e|*Ang

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

Kinetic:        +44.740151
Potential:     -255.958468
External:        +0.000000
XC:            -162.534543
Entropy (-ST):   -2.161080
Local:          +22.336636
--------------------------
Free energy:   -353.577303
Extrapolated:  -352.496763

Fermi level: -5.91024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96529    0.14095
  0   346     -5.93856    0.12674
  0   347     -5.91007    0.11102
  0   348     -5.87634    0.09246

  1   345     -5.90345    0.21468
  1   346     -5.88317    0.19233
  1   347     -5.87322    0.18155
  1   348     -5.85870    0.16619



Forces in eV/Ang:
  0 O    -0.00006   -0.01975    0.88432
  1 Pd   -0.00088   -0.01133   -0.15110
  2 Pd   -0.00047    0.04042    0.34752
  3 O    -1.44050   -0.00046   -0.73724
  4 O     1.44043   -0.00056   -0.73726
  5 O     0.00097   -0.00210   -1.16588
  6 O     0.00086    0.00337    1.09846
  7 Pd    0.00038   -0.01738    0.28997
  8 Pd    0.00174   -0.04485    0.52626
  9 O    -1.16035   -0.00061    0.04365
 10 O     1.15988   -0.00211    0.04310
 11 O    -0.00396    0.02648   -0.36831
 12 O    -0.00482    0.19263   -0.05401
 13 Pd    0.00169   -0.18833   -0.01990
 14 Pd   -0.00068    0.09504   -0.01157
 15 O     0.03166   -0.02310   -0.00021
 16 O    -0.02352   -0.02122    0.00693
 17 O     0.00176   -0.00852   -0.11222
 18 O     0.01029   -0.02914    0.00718
 19 Pd   -0.00478    0.07397   -0.20479
 20 Pd    0.00576    0.11043   -0.05926
 21 O    -0.07333   -0.26165    0.43588
 22 O     0.07461   -0.27492    0.44727
 23 O     0.00103   -0.02969    0.16163
 24 O    -0.00000   -0.00249    0.86326
 25 Pd   -0.00001   -0.03510   -0.14752
 26 Pd    0.00013   -0.00203    0.34305
 27 O    -1.44852    0.01402   -0.73799
 28 O     1.44853    0.01382   -0.73818
 29 O    -0.00137   -0.03573   -1.14930
 30 O    -0.00020   -0.00030    1.16011
 31 Pd   -0.00100   -0.02640    0.24601
 32 Pd   -0.00061    0.11699    0.56256
 33 O    -1.21666   -0.01285    0.10908
 34 O     1.21785   -0.01032    0.11016
 35 O     0.00092   -0.01028   -0.36676
 36 O     0.02118   -0.15733   -0.07348
 37 Pd   -0.00456    0.05665   -0.08888
 38 Pd   -0.00027   -0.02269   -0.00588
 39 O    -0.05072   -0.01882    0.00288
 40 O     0.05120   -0.01914    0.00489
 41 O    -0.00285    0.00566   -0.29365
 42 O     0.00308    0.00015    0.00977
 43 Pd    0.00390   -0.01133   -0.10795
 44 Pd    0.02114   -0.14444    0.24136
 45 O     0.00089   -0.05413    0.02928
 46 O     0.00283   -0.07316    0.05497
 47 O     0.02571    0.01860    0.31299
 48 O    -0.00003    0.01767    0.88534
 49 Pd   -0.00019    0.05784   -0.15139
 50 Pd   -0.00042   -0.03923    0.34938
 51 O    -1.44894   -0.01310   -0.73506
 52 O     1.44899   -0.01285   -0.73504
 53 O     0.00100    0.00951   -1.19815
 54 O     0.00068   -0.00017    1.08922
 55 Pd   -0.00076    0.03312    0.26974
 56 Pd    0.00177    0.00364    0.51538
 57 O    -1.18720    0.02447    0.06184
 58 O     1.18924    0.02246    0.06313
 59 O    -0.00415    0.01240   -0.36468
 60 O    -0.00129   -0.00330    0.17746
 61 Pd   -0.00348    0.10443   -0.04228
 62 Pd   -0.00434   -0.00023    0.01987
 63 O     0.02510    0.00407   -0.00617
 64 O    -0.02250    0.00583   -0.00256
 65 O    -0.00060    0.06609   -0.67088
 66 O     0.00520    0.00218   -0.00314
 67 Pd    0.01338    0.01780   -0.24674
 68 Pd   -0.00518    0.00870   -0.21607
 69 O     0.05421    0.10099    0.28061
 70 O    -0.06051    0.14474    0.26609
 71 O    -0.00850   -0.03567    0.24951
 72 N    -0.03275    0.18929   -0.20976
 73 N    -0.08918    0.00189    0.00114
 74 O     0.00855    0.07627   -0.25455
 75 O     0.00163    0.13393   -0.10660

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                    Pd             
          O                        
           Pd   O     O            
        O     O   PdO              
         Pd                        
            Pd  PdO                
       Pd   O O   OPd   O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.257489    7.807258   23.360192    ( 0.0000,  0.0000,  0.0000)
  73 N      2.920831    4.981462   24.024137    ( 0.0000,  0.0000,  0.0000)
  74 O      3.152450    4.312464   24.909653    ( 0.0000,  0.0000,  0.0000)
  75 O      3.219914    8.647263   24.143760    ( 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  13:03:04  -3.50   +inf  -352.535277    3      1      
iter:   2  13:07:49  -3.76  -2.99  -352.541691    4      1      
iter:   3  13:12:32  -4.11  -2.55  -352.505653    4      1      
iter:   4  13:17:16  -4.93  -3.35  -352.501893    3      1      
iter:   5  13:22:02  -5.37  -3.16  -352.497091    2      1      
iter:   6  13:26:47  -5.57  -3.96  -352.494363    3      1      
iter:   7  13:31:33  -5.48  -3.97  -352.494519    2      1      
iter:   8  13:36:19  -5.63  -4.10  -352.496072    2      1      
iter:   9  13:41:04  -6.17  -4.45  -352.495895    2      1      
iter:  10  13:45:51  -6.49  -4.55  -352.496103    2      1      
iter:  11  13:50:36  -6.62  -4.31  -352.495994    2      1      
iter:  12  13:55:21  -6.44  -4.54  -352.496487    2      1      
iter:  13  14:00:04  -6.92  -4.22  -352.495987    2      1      
iter:  14  14:04:48  -6.97  -4.92  -352.496096    2      1      
iter:  15  14:09:31  -7.37  -4.86  -352.496071    2      1      
iter:  16  14:14:16  -7.55  -4.84  -352.496073    2      1      

Converged after 16 iterations.

Dipole moment: (-57.019767, -49.919443, 1.135255) |e|*Ang

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

Kinetic:        +45.082146
Potential:     -256.231376
External:        +0.000000
XC:            -162.592614
Entropy (-ST):   -2.159712
Local:          +22.325627
--------------------------
Free energy:   -353.575929
Extrapolated:  -352.496073

Fermi level: -5.90724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96227    0.14093
  0   346     -5.93562    0.12677
  0   347     -5.90726    0.11112
  0   348     -5.87342    0.09250

  1   345     -5.90051    0.21474
  1   346     -5.88010    0.19224
  1   347     -5.87017    0.18149
  1   348     -5.85559    0.16607



Forces in eV/Ang:
  0 O    -0.00006   -0.01982    0.88461
  1 Pd   -0.00088   -0.01137   -0.15174
  2 Pd   -0.00047    0.04037    0.34819
  3 O    -1.44058   -0.00051   -0.73607
  4 O     1.44051   -0.00060   -0.73609
  5 O     0.00102   -0.00210   -1.16519
  6 O     0.00084    0.00334    1.09446
  7 Pd    0.00037   -0.01746    0.28953
  8 Pd    0.00175   -0.04486    0.52566
  9 O    -1.16011   -0.00068    0.04331
 10 O     1.15965   -0.00218    0.04276
 11 O    -0.00393    0.02641   -0.36903
 12 O    -0.00495    0.19198   -0.05315
 13 Pd    0.00166   -0.18868   -0.02016
 14 Pd   -0.00067    0.09506   -0.01173
 15 O     0.03131   -0.02321   -0.00010
 16 O    -0.02319   -0.02134    0.00705
 17 O     0.00198   -0.00862   -0.11252
 18 O     0.01019   -0.02917    0.00905
 19 Pd   -0.00459    0.07390   -0.20541
 20 Pd    0.00545    0.11005   -0.06024
 21 O    -0.07377   -0.26201    0.43417
 22 O     0.07488   -0.27551    0.44600
 23 O     0.00102   -0.02949    0.15865
 24 O    -0.00000   -0.00250    0.86360
 25 Pd   -0.00001   -0.03512   -0.14818
 26 Pd    0.00014   -0.00198    0.34364
 27 O    -1.44857    0.01403   -0.73680
 28 O     1.44859    0.01383   -0.73700
 29 O    -0.00133   -0.03580   -1.14857
 30 O    -0.00023   -0.00027    1.15617
 31 Pd   -0.00100   -0.02645    0.24556
 32 Pd   -0.00063    0.11708    0.56168
 33 O    -1.21643   -0.01283    0.10888
 34 O     1.21763   -0.01030    0.10996
 35 O     0.00094   -0.01023   -0.36748
 36 O     0.02106   -0.15590   -0.07218
 37 Pd   -0.00459    0.05698   -0.08931
 38 Pd   -0.00028   -0.02269   -0.00593
 39 O    -0.05085   -0.01881    0.00295
 40 O     0.05130   -0.01912    0.00499
 41 O    -0.00231    0.00591   -0.29430
 42 O     0.00304    0.00056    0.01133
 43 Pd    0.00387   -0.01177   -0.10886
 44 Pd    0.02088   -0.14739    0.23838
 45 O     0.00164   -0.05412    0.02661
 46 O     0.00234   -0.07285    0.05303
 47 O     0.02572    0.01863    0.31004
 48 O    -0.00003    0.01774    0.88568
 49 Pd   -0.00018    0.05795   -0.15201
 50 Pd   -0.00042   -0.03921    0.35002
 51 O    -1.44900   -0.01306   -0.73388
 52 O     1.44905   -0.01281   -0.73385
 53 O     0.00105    0.00946   -1.19773
 54 O     0.00068   -0.00017    1.08514
 55 Pd   -0.00076    0.03322    0.26921
 56 Pd    0.00177    0.00390    0.51491
 57 O    -1.18694    0.02454    0.06151
 58 O     1.18899    0.02253    0.06281
 59 O    -0.00411    0.01240   -0.36520
 60 O    -0.00145   -0.00329    0.17748
 61 Pd   -0.00352    0.10259   -0.04262
 62 Pd   -0.00439   -0.00008    0.01973
 63 O     0.02489    0.00403   -0.00604
 64 O    -0.02228    0.00582   -0.00236
 65 O    -0.00032    0.06870   -0.67064
 66 O     0.00476    0.00196   -0.00134
 67 Pd    0.01299    0.01824   -0.24913
 68 Pd   -0.00388    0.00526   -0.21962
 69 O     0.05583    0.09973    0.27563
 70 O    -0.06173    0.14357    0.26281
 71 O    -0.00837   -0.03579    0.24600
 72 N    -0.00720    0.22612   -0.24047
 73 N    -0.16754    0.10891   -0.14254
 74 O     0.03325   -0.04320   -0.11657
 75 O     0.00687    0.14490   -0.12407

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                    Pd             
          O                        
           Pd   O     O            
        O     O   PdO              
         Pd                        
            Pd  PdO                
       Pd   O O   OPd   O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.259160    7.801871   23.358552    ( 0.0000,  0.0000,  0.0000)
  73 N      2.924215    4.984237   24.021917    ( 0.0000,  0.0000,  0.0000)
  74 O      3.155065    4.317492   24.908109    ( 0.0000,  0.0000,  0.0000)
  75 O      3.220501    8.639905   24.144055    ( 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  14:39:26  -3.51   +inf  -352.524889    3      1      
iter:   2  14:44:10  -3.45  -2.91  -353.412241    3      1      
iter:   3  14:48:54  -3.86  -2.02  -352.500340    3      1      
iter:   4  14:53:37  -4.46  -3.35  -352.501812    3      1      
iter:   5  14:58:20  -5.19  -3.35  -352.496380    3      1      
iter:   6  15:03:03  -5.29  -3.84  -352.493951    3      1      
iter:   7  15:07:46  -5.88  -3.72  -352.494859    3      1      
iter:   8  15:12:30  -6.06  -4.07  -352.495200    2      1      
iter:   9  15:17:13  -5.90  -4.17  -352.494695    2      1      
iter:  10  15:21:57  -5.92  -4.39  -352.495711    2      1      
iter:  11  15:26:41  -6.58  -3.99  -352.494996    2      1      
iter:  12  15:31:25  -6.67  -4.64  -352.494955    2      1      
iter:  13  15:36:10  -6.77  -4.43  -352.495139    2      1      
iter:  14  15:40:54  -6.66  -4.55  -352.495050    2      1      
iter:  15  15:45:37  -6.82  -4.88  -352.495028    2      1      
iter:  16  15:50:20  -7.16  -4.64  -352.494856    2      1      
iter:  17  15:55:04  -7.63  -4.72  -352.495053    2      1      

Converged after 17 iterations.

Dipole moment: (-57.018975, -49.934341, 1.136654) |e|*Ang

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

Kinetic:        +45.264310
Potential:     -256.374507
External:        +0.000000
XC:            -162.630741
Entropy (-ST):   -2.158609
Local:          +22.325190
--------------------------
Free energy:   -353.574357
Extrapolated:  -352.495053

Fermi level: -5.90593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96097    0.14094
  0   346     -5.93427    0.12675
  0   347     -5.90597    0.11114
  0   348     -5.87208    0.09249

  1   345     -5.89918    0.21473
  1   346     -5.87880    0.19226
  1   347     -5.86887    0.18152
  1   348     -5.85425    0.16605



Forces in eV/Ang:
  0 O    -0.00006   -0.01988    0.88470
  1 Pd   -0.00089   -0.01120   -0.15152
  2 Pd   -0.00046    0.04027    0.34843
  3 O    -1.44061   -0.00040   -0.73619
  4 O     1.44054   -0.00049   -0.73621
  5 O     0.00103   -0.00212   -1.16535
  6 O     0.00084    0.00321    1.09503
  7 Pd    0.00036   -0.01729    0.28957
  8 Pd    0.00176   -0.04499    0.52580
  9 O    -1.16017   -0.00053    0.04322
 10 O     1.15971   -0.00203    0.04267
 11 O    -0.00394    0.02629   -0.36912
 12 O    -0.00496    0.19200   -0.05358
 13 Pd    0.00160   -0.18906   -0.02039
 14 Pd   -0.00064    0.09502   -0.01177
 15 O     0.03130   -0.02313   -0.00027
 16 O    -0.02317   -0.02128    0.00686
 17 O     0.00197   -0.00872   -0.11276
 18 O     0.01028   -0.02928    0.00907
 19 Pd   -0.00445    0.07389   -0.20525
 20 Pd    0.00515    0.10995   -0.06057
 21 O    -0.07405   -0.26236    0.43474
 22 O     0.07504   -0.27601    0.44681
 23 O     0.00098   -0.02948    0.15853
 24 O    -0.00001   -0.00257    0.86353
 25 Pd   -0.00001   -0.03539   -0.14798
 26 Pd    0.00014   -0.00210    0.34369
 27 O    -1.44858    0.01382   -0.73697
 28 O     1.44859    0.01363   -0.73717
 29 O    -0.00133   -0.03588   -1.14873
 30 O    -0.00024   -0.00040    1.15721
 31 Pd   -0.00099   -0.02671    0.24567
 32 Pd   -0.00064    0.11692    0.56169
 33 O    -1.21645   -0.01310    0.10883
 34 O     1.21765   -0.01057    0.10992
 35 O     0.00093   -0.01039   -0.36748
 36 O     0.02110   -0.15545   -0.07210
 37 Pd   -0.00467    0.05693   -0.08933
 38 Pd   -0.00026   -0.02285   -0.00598
 39 O    -0.05095   -0.01901    0.00274
 40 O     0.05141   -0.01931    0.00478
 41 O    -0.00225    0.00602   -0.29418
 42 O     0.00312    0.00051    0.01138
 43 Pd    0.00381   -0.01235   -0.10926
 44 Pd    0.02132   -0.14976    0.23770
 45 O     0.00126   -0.05463    0.02601
 46 O     0.00279   -0.07328    0.05243
 47 O     0.02546    0.01898    0.31034
 48 O    -0.00003    0.01784    0.88570
 49 Pd   -0.00018    0.05812   -0.15193
 50 Pd   -0.00043   -0.03902    0.35017
 51 O    -1.44896   -0.01297   -0.73411
 52 O     1.44901   -0.01272   -0.73408
 53 O     0.00107    0.00946   -1.19798
 54 O     0.00069    0.00009    1.08599
 55 Pd   -0.00076    0.03331    0.26932
 56 Pd    0.00178    0.00451    0.51517
 57 O    -1.18692    0.02465    0.06148
 58 O     1.18897    0.02264    0.06278
 59 O    -0.00412    0.01267   -0.36527
 60 O    -0.00148   -0.00284    0.17716
 61 Pd   -0.00364    0.10140   -0.04305
 62 Pd   -0.00439    0.00028    0.01971
 63 O     0.02490    0.00402   -0.00618
 64 O    -0.02227    0.00584   -0.00252
 65 O    -0.00047    0.07115   -0.66989
 66 O     0.00487    0.00217   -0.00128
 67 Pd    0.01249    0.01875   -0.24990
 68 Pd   -0.00192    0.00082   -0.22646
 69 O     0.05707    0.09921    0.27330
 70 O    -0.06265    0.14339    0.26201
 71 O    -0.00855   -0.03596    0.24579
 72 N     0.01311    0.18796   -0.24832
 73 N    -0.19079    0.17540   -0.20619
 74 O     0.04667   -0.09545   -0.04208
 75 O     0.01313    0.16288   -0.12788

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O                        
           Pd   O     O            
        O     O   PdO              
         Pd                        
            Pd  PdO                
       Pd   O O   OPd   O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.260822    7.795847   23.357026    ( 0.0000,  0.0000,  0.0000)
  73 N      2.927628    4.987473   24.020387    ( 0.0000,  0.0000,  0.0000)
  74 O      3.157865    4.323368   24.906085    ( 0.0000,  0.0000,  0.0000)
  75 O      3.221339    8.632272   24.144518    ( 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  16:29:03  -3.44   +inf  -352.529079    3      1      
iter:   2  16:33:47  -3.63  -3.04  -352.904659    4      1      
iter:   3  16:38:31  -3.80  -2.18  -352.574099    3      1      
iter:   4  16:43:15  -4.40  -2.58  -352.504886    3      1      
iter:   5  16:47:58  -5.17  -3.47  -352.497593    3      1      
iter:   6  16:52:42  -5.38  -3.81  -352.493248    3      1      
iter:   7  16:57:26  -5.58  -3.84  -352.493259    3      1      
iter:   8  17:02:10  -6.04  -4.02  -352.494021    2      1      
iter:   9  17:06:54  -6.05  -4.02  -352.494423    2      1      
iter:  10  17:11:38  -5.86  -3.62  -352.493634    1      1      
iter:  11  17:16:22  -6.14  -4.35  -352.493739    2      1      
iter:  12  17:21:06  -6.31  -4.59  -352.493740    2      1      
iter:  13  17:25:51  -6.50  -4.64  -352.493939    2      1      
iter:  14  17:30:40  -6.68  -4.37  -352.493433    2      1      
iter:  15  17:35:24  -6.70  -4.30  -352.493823    2      1      
iter:  16  17:40:08  -7.10  -4.87  -352.493802    2      1      
iter:  17  17:44:51  -7.19  -4.78  -352.493719    2      1      
iter:  18  17:49:37  -7.39  -4.48  -352.493787    2      1      
iter:  19  17:54:14  -7.74  -4.92  -352.493756    2      1      

Converged after 19 iterations.

Dipole moment: (-57.018338, -49.951022, 1.141271) |e|*Ang

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

Kinetic:        +45.535993
Potential:     -256.586993
External:        +0.000000
XC:            -162.690622
Entropy (-ST):   -2.157419
Local:          +22.326576
--------------------------
Free energy:   -353.572465
Extrapolated:  -352.493756

Fermi level: -5.90199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95705    0.14095
  0   346     -5.93029    0.12673
  0   347     -5.90210    0.11117
  0   348     -5.86818    0.09250

  1   345     -5.89522    0.21470
  1   346     -5.87486    0.19226
  1   347     -5.86497    0.18155
  1   348     -5.85030    0.16603



Forces in eV/Ang:
  0 O    -0.00006   -0.01991    0.88446
  1 Pd   -0.00089   -0.01119   -0.15126
  2 Pd   -0.00046    0.04020    0.34858
  3 O    -1.44058   -0.00042   -0.73616
  4 O     1.44051   -0.00052   -0.73618
  5 O     0.00104   -0.00211   -1.16544
  6 O     0.00083    0.00315    1.09511
  7 Pd    0.00035   -0.01733    0.28967
  8 Pd    0.00176   -0.04508    0.52605
  9 O    -1.16018   -0.00052    0.04323
 10 O     1.15972   -0.00204    0.04269
 11 O    -0.00394    0.02620   -0.36914
 12 O    -0.00500    0.19209   -0.05365
 13 Pd    0.00155   -0.18952   -0.02067
 14 Pd   -0.00061    0.09497   -0.01196
 15 O     0.03133   -0.02316   -0.00020
 16 O    -0.02318   -0.02132    0.00694
 17 O     0.00198   -0.00871   -0.11307
 18 O     0.01030   -0.02926    0.00903
 19 Pd   -0.00438    0.07391   -0.20528
 20 Pd    0.00491    0.10940   -0.06075
 21 O    -0.07393   -0.26265    0.43493
 22 O     0.07480   -0.27633    0.44717
 23 O     0.00090   -0.02918    0.15887
 24 O    -0.00001   -0.00260    0.86331
 25 Pd   -0.00001   -0.03545   -0.14776
 26 Pd    0.00015   -0.00209    0.34376
 27 O    -1.44852    0.01380   -0.73698
 28 O     1.44853    0.01360   -0.73718
 29 O    -0.00132   -0.03591   -1.14875
 30 O    -0.00025   -0.00037    1.15753
 31 Pd   -0.00099   -0.02677    0.24575
 32 Pd   -0.00066    0.11706    0.56159
 33 O    -1.21641   -0.01313    0.10889
 34 O     1.21762   -0.01060    0.10999
 35 O     0.00093   -0.01040   -0.36744
 36 O     0.02110   -0.15479   -0.07160
 37 Pd   -0.00474    0.05720   -0.08945
 38 Pd   -0.00024   -0.02278   -0.00623
 39 O    -0.05095   -0.01905    0.00281
 40 O     0.05140   -0.01934    0.00486
 41 O    -0.00219    0.00611   -0.29518
 42 O     0.00311    0.00056    0.01117
 43 Pd    0.00361   -0.01285   -0.10969
 44 Pd    0.02161   -0.15119    0.23762
 45 O     0.00143   -0.05446    0.02655
 46 O     0.00287   -0.07320    0.05289
 47 O     0.02524    0.01939    0.31155
 48 O    -0.00004    0.01786    0.88551
 49 Pd   -0.00019    0.05825   -0.15173
 50 Pd   -0.00043   -0.03894    0.35026
 51 O    -1.44889   -0.01292   -0.73410
 52 O     1.44894   -0.01267   -0.73407
 53 O     0.00108    0.00935   -1.19810
 54 O     0.00069    0.00012    1.08615
 55 Pd   -0.00076    0.03336    0.26940
 56 Pd    0.00179    0.00486    0.51550
 57 O    -1.18688    0.02468    0.06153
 58 O     1.18893    0.02267    0.06283
 59 O    -0.00410    0.01275   -0.36520
 60 O    -0.00150   -0.00250    0.17706
 61 Pd   -0.00375    0.09972   -0.04345
 62 Pd   -0.00441    0.00045    0.01940
 63 O     0.02502    0.00395   -0.00610
 64 O    -0.02237    0.00580   -0.00243
 65 O    -0.00051    0.07387   -0.66864
 66 O     0.00487    0.00220   -0.00136
 67 Pd    0.01189    0.01921   -0.25060
 68 Pd    0.00020   -0.00481   -0.23275
 69 O     0.05849    0.09788    0.27101
 70 O    -0.06362    0.14246    0.26085
 71 O    -0.00890   -0.03645    0.24579
 72 N    -0.00770    0.17912   -0.21478
 73 N    -0.22974    0.30488   -0.38347
 74 O     0.09425   -0.21237    0.12669
 75 O     0.01709    0.13138   -0.13259

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O                  
           Pd          O           
        O     O   PdO              
         Pd                        
            Pd  PdO                
       Pd   O O   OPd   O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.262010    7.789869   23.355981    ( 0.0000,  0.0000,  0.0000)
  73 N      2.930758    4.991819   24.017661    ( 0.0000,  0.0000,  0.0000)
  74 O      3.161140    4.328691   24.904976    ( 0.0000,  0.0000,  0.0000)
  75 O      3.222284    8.624215   24.144865    ( 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  18:04:47  -3.44   +inf  -352.490409    3      1      
iter:   2  18:09:30  -4.27  -3.55  -352.525848    3      1      
iter:   3  18:14:14  -4.55  -2.81  -352.508564    3      1      
iter:   4  18:18:58  -4.94  -2.92  -352.492144    3      1      
iter:   5  18:23:41  -5.41  -3.84  -352.494742    3      1      
iter:   6  18:28:25  -5.59  -3.76  -352.492571    3      1      
iter:   7  18:33:09  -5.56  -4.12  -352.493171    2      1      
iter:   8  18:37:54  -5.78  -4.40  -352.493421    2      1      
iter:   9  18:42:39  -6.34  -4.41  -352.492857    2      1      
iter:  10  18:47:23  -6.23  -3.96  -352.493268    2      1      
iter:  11  18:52:08  -6.62  -3.98  -352.493200    2      1      
iter:  12  18:56:53  -6.77  -4.71  -352.493223    2      1      
iter:  13  19:01:37  -6.69  -4.50  -352.492795    2      1      
iter:  14  19:06:20  -6.86  -4.41  -352.493057    2      1      
iter:  15  19:11:05  -6.95  -4.76  -352.493040    2      1      
iter:  16  19:15:50  -7.48  -4.87  -352.493061    2      1      

Converged after 16 iterations.

Dipole moment: (-57.017209, -49.963981, 1.137829) |e|*Ang

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

Kinetic:        +45.582052
Potential:     -256.626101
External:        +0.000000
XC:            -162.694460
Entropy (-ST):   -2.156584
Local:          +22.323739
--------------------------
Free energy:   -353.571353
Extrapolated:  -352.493061

Fermi level: -5.90424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95940    0.14100
  0   346     -5.93236    0.12663
  0   347     -5.90419    0.11108
  0   348     -5.87031    0.09244

  1   345     -5.89738    0.21461
  1   346     -5.87723    0.19239
  1   347     -5.86735    0.18169
  1   348     -5.85266    0.16615



Forces in eV/Ang:
  0 O    -0.00005   -0.01994    0.88423
  1 Pd   -0.00090   -0.01148   -0.15061
  2 Pd   -0.00046    0.04018    0.34898
  3 O    -1.44006   -0.00063   -0.73614
  4 O     1.43999   -0.00073   -0.73616
  5 O     0.00104   -0.00216   -1.16561
  6 O     0.00083    0.00315    1.09934
  7 Pd    0.00034   -0.01764    0.29166
  8 Pd    0.00177   -0.04496    0.52786
  9 O    -1.16016   -0.00080    0.04377
 10 O     1.15970   -0.00232    0.04324
 11 O    -0.00393    0.02625   -0.36843
 12 O    -0.00500    0.19294   -0.05350
 13 Pd    0.00151   -0.19050   -0.01988
 14 Pd   -0.00058    0.09500   -0.01096
 15 O     0.03143   -0.02333    0.00031
 16 O    -0.02326   -0.02150    0.00746
 17 O     0.00185   -0.00855   -0.11038
 18 O     0.01027   -0.02912    0.00864
 19 Pd   -0.00424    0.07353   -0.20539
 20 Pd    0.00466    0.10991   -0.06120
 21 O    -0.07437   -0.26394    0.43576
 22 O     0.07514   -0.27777    0.44805
 23 O     0.00087   -0.02976    0.15748
 24 O    -0.00001   -0.00255    0.86324
 25 Pd   -0.00001   -0.03517   -0.14710
 26 Pd    0.00015   -0.00182    0.34425
 27 O    -1.44799    0.01401   -0.73696
 28 O     1.44800    0.01381   -0.73715
 29 O    -0.00133   -0.03589   -1.14896
 30 O    -0.00026   -0.00008    1.16134
 31 Pd   -0.00099   -0.02648    0.24780
 32 Pd   -0.00066    0.11744    0.56321
 33 O    -1.21632   -0.01282    0.10940
 34 O     1.21753   -0.01029    0.11051
 35 O     0.00093   -0.01011   -0.36671
 36 O     0.02115   -0.15489   -0.07087
 37 Pd   -0.00481    0.05772   -0.08824
 38 Pd   -0.00023   -0.02247   -0.00535
 39 O    -0.05101   -0.01881    0.00324
 40 O     0.05146   -0.01910    0.00532
 41 O    -0.00218    0.00617   -0.29329
 42 O     0.00309    0.00061    0.01067
 43 Pd    0.00352   -0.01290   -0.11049
 44 Pd    0.02180   -0.15381    0.23633
 45 O     0.00106   -0.05455    0.02470
 46 O     0.00350   -0.07342    0.05064
 47 O     0.02519    0.02027    0.30916
 48 O    -0.00003    0.01780    0.88545
 49 Pd   -0.00019    0.05830   -0.15096
 50 Pd   -0.00043   -0.03919    0.35079
 51 O    -1.44843   -0.01291   -0.73393
 52 O     1.44848   -0.01266   -0.73390
 53 O     0.00106    0.00927   -1.19821
 54 O     0.00069   -0.00017    1.08988
 55 Pd   -0.00076    0.03332    0.27140
 56 Pd    0.00180    0.00473    0.51712
 57 O    -1.18687    0.02467    0.06210
 58 O     1.18892    0.02267    0.06341
 59 O    -0.00408    0.01242   -0.36466
 60 O    -0.00145   -0.00222    0.17826
 61 Pd   -0.00382    0.09836   -0.04300
 62 Pd   -0.00439    0.00028    0.02024
 63 O     0.02517    0.00375   -0.00559
 64 O    -0.02254    0.00564   -0.00192
 65 O    -0.00068    0.07635   -0.66727
 66 O     0.00493    0.00212   -0.00172
 67 Pd    0.01139    0.01948   -0.25186
 68 Pd    0.00167   -0.01171   -0.24097
 69 O     0.05931    0.09833    0.26834
 70 O    -0.06416    0.14335    0.25862
 71 O    -0.00907   -0.03648    0.24443
 72 N    -0.05057    0.17560   -0.23562
 73 N    -0.21135    0.22593   -0.30386
 74 O     0.07776   -0.15591    0.05378
 75 O    -0.00304    0.16416   -0.07739

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O                  
           Pd          O           
        O     O   PdO              
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.262077    7.783535   23.354968    ( 0.0000,  0.0000,  0.0000)
  73 N      2.934321    4.995638   24.016259    ( 0.0000,  0.0000,  0.0000)
  74 O      3.164625    4.335708   24.902332    ( 0.0000,  0.0000,  0.0000)
  75 O      3.223149    8.615860   24.146255    ( 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  19:54:15  -3.31   +inf  -352.618620    4      1      
iter:   2  19:58:59  -2.86  -2.53  -355.812181    4      1      
iter:   3  20:03:42  -3.17  -1.81  -352.608451    4      1      
iter:   4  20:08:26  -3.70  -2.43  -352.507008    4      1      
iter:   5  20:13:10  -4.38  -3.35  -352.501853    2      1      
iter:   6  20:17:54  -5.05  -3.38  -352.493306    3      1      
iter:   7  20:22:38  -5.18  -3.66  -352.490967    2      1      
iter:   8  20:27:21  -5.57  -3.89  -352.490824    2      1      
iter:   9  20:32:04  -5.85  -3.72  -352.490928    2      1      
iter:  10  20:36:48  -5.78  -4.11  -352.491047    2      1      
iter:  11  20:41:32  -5.91  -4.34  -352.490807    2      1      
iter:  12  20:46:16  -6.08  -4.28  -352.490907    2      1      
iter:  13  20:51:00  -6.13  -4.52  -352.491280    2      1      
iter:  14  20:55:44  -6.64  -4.24  -352.491020    2      1      
iter:  15  21:00:28  -6.69  -4.01  -352.490295    2      1      
iter:  16  21:05:13  -6.63  -4.28  -352.490882    2      1      
iter:  17  21:09:57  -7.06  -4.83  -352.490888    2      1      
iter:  18  21:14:40  -7.13  -4.73  -352.490843    2      1      
iter:  19  21:19:24  -7.29  -4.97  -352.490850    2      1      
iter:  20  21:24:07  -7.78  -4.94  -352.490775    2      1      

Converged after 20 iterations.

Dipole moment: (-57.016787, -49.981024, 1.145541) |e|*Ang

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

Kinetic:        +45.905971
Potential:     -256.874707
External:        +0.000000
XC:            -162.772613
Entropy (-ST):   -2.155076
Local:          +22.328111
--------------------------
Free energy:   -353.568313
Extrapolated:  -352.490775

Fermi level: -5.89812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95325    0.14099
  0   346     -5.92631    0.12667
  0   347     -5.89837    0.11125
  0   348     -5.86434    0.09252

  1   345     -5.89128    0.21463
  1   346     -5.87102    0.19230
  1   347     -5.86118    0.18164
  1   348     -5.84645    0.16605



Forces in eV/Ang:
  0 O    -0.00005   -0.01988    0.88351
  1 Pd   -0.00091   -0.01129   -0.15060
  2 Pd   -0.00046    0.04032    0.34897
  3 O    -1.44015   -0.00051   -0.73615
  4 O     1.44009   -0.00061   -0.73616
  5 O     0.00106   -0.00211   -1.16522
  6 O     0.00082    0.00327    1.09799
  7 Pd    0.00034   -0.01752    0.29044
  8 Pd    0.00177   -0.04483    0.52684
  9 O    -1.16015   -0.00066    0.04352
 10 O     1.15969   -0.00217    0.04300
 11 O    -0.00393    0.02637   -0.36904
 12 O    -0.00503    0.19266   -0.05400
 13 Pd    0.00159   -0.19044   -0.02091
 14 Pd   -0.00057    0.09517   -0.01187
 15 O     0.03150   -0.02331    0.00001
 16 O    -0.02333   -0.02147    0.00717
 17 O     0.00201   -0.00867   -0.11262
 18 O     0.01032   -0.02911    0.00906
 19 Pd   -0.00430    0.07381   -0.20499
 20 Pd    0.00460    0.10934   -0.06089
 21 O    -0.07389   -0.26396    0.43683
 22 O     0.07475   -0.27767    0.44890
 23 O     0.00083   -0.02903    0.15893
 24 O    -0.00001   -0.00263    0.86256
 25 Pd   -0.00001   -0.03517   -0.14705
 26 Pd    0.00016   -0.00197    0.34416
 27 O    -1.44813    0.01400   -0.73690
 28 O     1.44814    0.01381   -0.73710
 29 O    -0.00131   -0.03600   -1.14861
 30 O    -0.00027   -0.00023    1.15999
 31 Pd   -0.00099   -0.02649    0.24650
 32 Pd   -0.00068    0.11736    0.56187
 33 O    -1.21632   -0.01283    0.10924
 34 O     1.21753   -0.01029    0.11034
 35 O     0.00093   -0.01028   -0.36724
 36 O     0.02114   -0.15387   -0.07097
 37 Pd   -0.00490    0.05814   -0.08933
 38 Pd   -0.00020   -0.02262   -0.00650
 39 O    -0.05100   -0.01887    0.00301
 40 O     0.05144   -0.01915    0.00510
 41 O    -0.00207    0.00617   -0.29638
 42 O     0.00306    0.00058    0.01098
 43 Pd    0.00331   -0.01345   -0.11033
 44 Pd    0.02163   -0.15494    0.23835
 45 O     0.00159   -0.05424    0.02671
 46 O     0.00321   -0.07309    0.05263
 47 O     0.02488    0.02060    0.31219
 48 O    -0.00004    0.01780    0.88467
 49 Pd   -0.00019    0.05817   -0.15101
 50 Pd   -0.00043   -0.03919    0.35061
 51 O    -1.44851   -0.01302   -0.73395
 52 O     1.44856   -0.01277   -0.73392
 53 O     0.00109    0.00921   -1.19787
 54 O     0.00068   -0.00013    1.08887
 55 Pd   -0.00076    0.03318    0.27021
 56 Pd    0.00181    0.00505    0.51620
 57 O    -1.18683    0.02454    0.06188
 58 O     1.18889    0.02253    0.06319
 59 O    -0.00408    0.01246   -0.36498
 60 O    -0.00153   -0.00196    0.17729
 61 Pd   -0.00390    0.09610   -0.04437
 62 Pd   -0.00442    0.00045    0.01914
 63 O     0.02532    0.00364   -0.00596
 64 O    -0.02268    0.00553   -0.00229
 65 O    -0.00057    0.07917   -0.66538
 66 O     0.00487    0.00223   -0.00133
 67 Pd    0.01112    0.01970   -0.25173
 68 Pd    0.00217   -0.01664   -0.24648
 69 O     0.06075    0.09696    0.26798
 70 O    -0.06547    0.14182    0.25799
 71 O    -0.00927   -0.03728    0.24579
 72 N    -0.06641    0.19803   -0.21346
 73 N    -0.26021    0.39825   -0.55654
 74 O     0.14014   -0.34209    0.28062
 75 O    -0.01461    0.18079   -0.05859

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O                  
           Pd          O           
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO         Pd             
          OPd  Pd   O  O           
        O         PdO              
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   Od   O          
          Pd    O                  
             O   Pd   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      3.261538    7.777300   23.354216    ( 0.0000,  0.0000,  0.0000)
  73 N      2.937636    5.000453   24.013723    ( 0.0000,  0.0000,  0.0000)
  74 O      3.168570    4.341909   24.900791    ( 0.0000,  0.0000,  0.0000)
  75 O      3.223871    8.607813   24.148434    ( 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  21:56:57  -3.37   +inf  -352.510920    3      1      
iter:   2  22:01:42  -3.43  -2.89  -353.569635    3      1      
iter:   3  22:06:27  -3.74  -2.03  -352.493287    3      1      
iter:   4  22:11:14  -4.35  -3.06  -352.494182    3      1      
iter:   5  22:16:00  -5.18  -3.67  -352.490781    3      1      
iter:   6  22:20:43  -5.48  -3.93  -352.488633    3      1      
iter:   7  22:25:27  -5.62  -4.01  -352.489352    2      1      
iter:   8  22:30:12  -5.74  -4.29  -352.489758    3      1      
iter:   9  22:34:57  -5.69  -3.74  -352.488878    2      1      
iter:  10  22:39:41  -6.11  -3.97  -352.489368    2      1      
iter:  11  22:44:24  -6.64  -4.44  -352.489231    2      1      
iter:  12  22:49:08  -6.81  -4.38  -352.489242    2      1      
iter:  13  22:53:51  -6.48  -4.16  -352.489576    2      1      
iter:  14  22:58:35  -6.58  -4.38  -352.489287    2      1      
iter:  15  23:03:19  -7.25  -4.88  -352.489270    2      1      
iter:  16  23:08:03  -7.38  -4.87  -352.489289    2      1      
iter:  17  23:12:47  -7.51  -5.17  -352.489104    2      1      

Converged after 17 iterations.

Dipole moment: (-57.015778, -49.996037, 1.143164) |e|*Ang

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

Kinetic:        +45.881768
Potential:     -256.858334
External:        +0.000000
XC:            -162.758639
Entropy (-ST):   -2.154206
Local:          +22.323204
--------------------------
Free energy:   -353.566207
Extrapolated:  -352.489104

Fermi level: -5.90047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95554    0.14096
  0   346     -5.92869    0.12669
  0   347     -5.90099    0.11140
  0   348     -5.86675    0.09256

  1   345     -5.89361    0.21461
  1   346     -5.87326    0.19218
  1   347     -5.86345    0.18156
  1   348     -5.84870    0.16596



Forces in eV/Ang:
  0 O    -0.00005   -0.01992    0.88432
  1 Pd   -0.00092   -0.01123   -0.15056
  2 Pd   -0.00046    0.04028    0.34955
  3 O    -1.44059   -0.00050   -0.73583
  4 O     1.44052   -0.00060   -0.73584
  5 O     0.00107   -0.00214   -1.16509
  6 O     0.00081    0.00324    1.09384
  7 Pd    0.00033   -0.01753    0.28954
  8 Pd    0.00176   -0.04492    0.52636
  9 O    -1.16030   -0.00064    0.04331
 10 O     1.15984   -0.00216    0.04278
 11 O    -0.00391    0.02631   -0.36925
 12 O    -0.00507    0.19263   -0.05390
 13 Pd    0.00173   -0.19048   -0.02192
 14 Pd   -0.00057    0.09511   -0.01270
 15 O     0.03156   -0.02330   -0.00025
 16 O    -0.02339   -0.02145    0.00691
 17 O     0.00212   -0.00871   -0.11423
 18 O     0.01024   -0.02908    0.00955
 19 Pd   -0.00429    0.07361   -0.20497
 20 Pd    0.00448    0.10937   -0.06116
 21 O    -0.07371   -0.26460    0.43700
 22 O     0.07466   -0.27823    0.44884
 23 O     0.00085   -0.02927    0.15761
 24 O    -0.00001   -0.00266    0.86338
 25 Pd   -0.00000   -0.03520   -0.14701
 26 Pd    0.00016   -0.00196    0.34467
 27 O    -1.44856    0.01398   -0.73659
 28 O     1.44857    0.01378   -0.73679
 29 O    -0.00130   -0.03604   -1.14854
 30 O    -0.00029   -0.00022    1.15599
 31 Pd   -0.00098   -0.02656    0.24556
 32 Pd   -0.00070    0.11746    0.56114
 33 O    -1.21644   -0.01286    0.10907
 34 O     1.21766   -0.01033    0.11018
 35 O     0.00094   -0.01028   -0.36735
 36 O     0.02111   -0.15301   -0.07053
 37 Pd   -0.00498    0.05846   -0.09028
 38 Pd   -0.00020   -0.02260   -0.00740
 39 O    -0.05091   -0.01898    0.00282
 40 O     0.05134   -0.01924    0.00491
 41 O    -0.00174    0.00615   -0.29945
 42 O     0.00297    0.00061    0.01123
 43 Pd    0.00333   -0.01371   -0.11103
 44 Pd    0.02115   -0.15827    0.23752
 45 O     0.00238   -0.05434    0.02517
 46 O     0.00265   -0.07316    0.05108
 47 O     0.02501    0.02116    0.31056
 48 O    -0.00003    0.01783    0.88548
 49 Pd   -0.00019    0.05821   -0.15100
 50 Pd   -0.00043   -0.03916    0.35113
 51 O    -1.44893   -0.01301   -0.73364
 52 O     1.44898   -0.01275   -0.73361
 53 O     0.00111    0.00917   -1.19767
 54 O     0.00067   -0.00011    1.08486
 55 Pd   -0.00076    0.03323    0.26930
 56 Pd    0.00183    0.00539    0.51579
 57 O    -1.18695    0.02456    0.06167
 58 O     1.18900    0.02255    0.06298
 59 O    -0.00405    0.01251   -0.36494
 60 O    -0.00163   -0.00186    0.17718
 61 Pd   -0.00391    0.09418   -0.04576
 62 Pd   -0.00443    0.00066    0.01807
 63 O     0.02552    0.00360   -0.00631
 64 O    -0.02289    0.00550   -0.00262
 65 O    -0.00044    0.08178   -0.66266
 66 O     0.00465    0.00227   -0.00102
 67 Pd    0.01101    0.02007   -0.25313
 68 Pd    0.00157   -0.01976   -0.24974
 69 O     0.06260    0.09680    0.26492
 70 O    -0.06731    0.14129    0.25458
 71 O    -0.00930   -0.03738    0.24448
 72 N    -0.05147    0.26238   -0.19114
 73 N    -0.26546    0.36496   -0.56063
 74 O     0.12259   -0.34795    0.27079
 75 O    -0.01063    0.15566   -0.10666

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O                  
           Pd          O           
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.259344    7.773453   23.355834    ( 0.0000,  0.0000,  0.0000)
  73 N      2.939946    5.005973   24.010451    ( 0.0000,  0.0000,  0.0000)
  74 O      3.172678    4.346805   24.900735    ( 0.0000,  0.0000,  0.0000)
  75 O      3.224641    8.599821   24.151447    ( 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  23:36:53  -3.38   +inf  -352.521173    3      1      
iter:   2  23:41:38  -3.15  -2.68  -354.300696    3      1      
iter:   3  23:46:22  -4.04  -1.89  -352.889062    3      1      
iter:   4  23:51:05  -3.62  -2.25  -352.482670    3      1      
iter:   5  23:55:52  -4.35  -3.42  -352.489139    3      1      
iter:   6  00:00:39  -4.95  -3.38  -352.485906    3      1      
iter:   7  00:05:24  -5.36  -3.79  -352.486890    2      1      
iter:   8  00:10:12  -5.65  -4.02  -352.488947    2      1      
iter:   9  00:14:56  -6.11  -4.26  -352.488563    2      1      
iter:  10  00:19:41  -5.90  -4.33  -352.488957    2      1      
iter:  11  00:24:25  -6.29  -3.81  -352.488303    2      1      
iter:  12  00:29:09  -5.96  -4.21  -352.488880    2      1      
iter:  13  00:33:52  -6.11  -4.37  -352.488371    2      1      
iter:  14  00:38:36  -6.40  -4.51  -352.488671    2      1      
iter:  15  00:43:21  -6.79  -4.77  -352.488566    2      1      
iter:  16  00:48:06  -7.04  -4.75  -352.488508    2      1      
iter:  17  00:52:52  -7.42  -4.97  -352.488564    2      1      

Converged after 17 iterations.

Dipole moment: (-57.014780, -49.999929, 1.135206) |e|*Ang

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

Kinetic:        +45.716126
Potential:     -256.728939
External:        +0.000000
XC:            -162.720887
Entropy (-ST):   -2.153570
Local:          +22.321921
--------------------------
Free energy:   -353.565349
Extrapolated:  -352.488564

Fermi level: -5.90675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96185    0.14097
  0   346     -5.93482    0.12661
  0   347     -5.90713    0.11132
  0   348     -5.87284    0.09245

  1   345     -5.89991    0.21463
  1   346     -5.87968    0.19233
  1   347     -5.86982    0.18165
  1   348     -5.85510    0.16608



Forces in eV/Ang:
  0 O    -0.00005   -0.01994    0.88415
  1 Pd   -0.00094   -0.01099   -0.15054
  2 Pd   -0.00046    0.04026    0.34929
  3 O    -1.44040   -0.00042   -0.73582
  4 O     1.44033   -0.00052   -0.73583
  5 O     0.00106   -0.00216   -1.16549
  6 O     0.00082    0.00325    1.09571
  7 Pd    0.00033   -0.01743    0.29052
  8 Pd    0.00175   -0.04481    0.52721
  9 O    -1.16014   -0.00053    0.04328
 10 O     1.15969   -0.00204    0.04276
 11 O    -0.00392    0.02637   -0.36873
 12 O    -0.00501    0.19311   -0.05410
 13 Pd    0.00192   -0.19035   -0.02043
 14 Pd   -0.00055    0.09515   -0.01074
 15 O     0.03171   -0.02320    0.00015
 16 O    -0.02353   -0.02134    0.00730
 17 O     0.00194   -0.00895   -0.10918
 18 O     0.01030   -0.02896    0.00912
 19 Pd   -0.00433    0.07352   -0.20375
 20 Pd    0.00459    0.11110   -0.06000
 21 O    -0.07478   -0.26638    0.43934
 22 O     0.07610   -0.28002    0.45037
 23 O     0.00088   -0.03049    0.15634
 24 O    -0.00000   -0.00274    0.86314
 25 Pd   -0.00000   -0.03535   -0.14695
 26 Pd    0.00016   -0.00207    0.34429
 27 O    -1.44836    0.01387   -0.73655
 28 O     1.44837    0.01367   -0.73675
 29 O    -0.00133   -0.03604   -1.14883
 30 O    -0.00029   -0.00038    1.15823
 31 Pd   -0.00099   -0.02663    0.24656
 32 Pd   -0.00070    0.11714    0.56212
 33 O    -1.21620   -0.01295    0.10904
 34 O     1.21741   -0.01042    0.11015
 35 O     0.00093   -0.01046   -0.36684
 36 O     0.02114   -0.15400   -0.07036
 37 Pd   -0.00504    0.05882   -0.08864
 38 Pd   -0.00019   -0.02278   -0.00539
 39 O    -0.05107   -0.01901    0.00300
 40 O     0.05151   -0.01928    0.00510
 41 O    -0.00178    0.00630   -0.29502
 42 O     0.00293    0.00061    0.01089
 43 Pd    0.00317   -0.01379   -0.10956
 44 Pd    0.02080   -0.16089    0.24265
 45 O     0.00129   -0.05498    0.02280
 46 O     0.00407   -0.07392    0.04789
 47 O     0.02423    0.02242    0.30718
 48 O    -0.00003    0.01793    0.88528
 49 Pd   -0.00020    0.05814   -0.15105
 50 Pd   -0.00043   -0.03903    0.35076
 51 O    -1.44870   -0.01299   -0.73367
 52 O     1.44875   -0.01273   -0.73363
 53 O     0.00109    0.00916   -1.19776
 54 O     0.00067    0.00004    1.08701
 55 Pd   -0.00076    0.03320    0.27032
 56 Pd    0.00186    0.00570    0.51608
 57 O    -1.18676    0.02454    0.06166
 58 O     1.18881    0.02253    0.06297
 59 O    -0.00407    0.01263   -0.36467
 60 O    -0.00157   -0.00107    0.17888
 61 Pd   -0.00388    0.09331   -0.04474
 62 Pd   -0.00435    0.00083    0.02008
 63 O     0.02587    0.00351   -0.00585
 64 O    -0.02330    0.00542   -0.00216
 65 O    -0.00046    0.08229   -0.65941
 66 O     0.00483    0.00229   -0.00140
 67 Pd    0.01112    0.01966   -0.25214
 68 Pd   -0.00119   -0.02209   -0.25871
 69 O     0.06127    0.10029    0.26736
 70 O    -0.06657    0.14439    0.25330
 71 O    -0.00910   -0.03703    0.24435
 72 N    -0.03506    0.11744   -0.30211
 73 N    -0.20153    0.18549   -0.31593
 74 O     0.06770   -0.13787    0.01663
 75 O     0.00673    0.27716    0.01672

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O      O           
           Pd                      
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.257356    7.767787   23.356717    ( 0.0000,  0.0000,  0.0000)
  73 N      2.942965    5.011915   24.007078    ( 0.0000,  0.0000,  0.0000)
  74 O      3.177278    4.353118   24.899889    ( 0.0000,  0.0000,  0.0000)
  75 O      3.225651    8.591157   24.155392    ( 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  -3.26   +inf  -352.578245    3      1      
iter:   2  01:12:51  -2.69  -2.48  -358.572663    3      1      
iter:   3  01:17:35  -2.98  -1.70  -352.598384    3      1      
iter:   4  01:22:18  -3.90  -2.71  -352.543823    3      1      
iter:   5  01:27:01  -4.31  -2.72  -352.509934    3      1      
iter:   6  01:31:44  -4.71  -3.30  -352.492686    3      1      
iter:   7  01:36:27  -5.00  -3.58  -352.486365    3      1      
iter:   8  01:41:12  -5.60  -3.81  -352.488843    3      1      
iter:   9  01:45:56  -5.88  -4.02  -352.486765    3      1      
iter:  10  01:50:41  -5.94  -4.13  -352.487376    2      1      
iter:  11  01:55:24  -5.91  -3.82  -352.487681    2      1      
iter:  12  02:00:07  -6.48  -4.12  -352.487021    3      1      
iter:  13  02:04:52  -6.27  -4.34  -352.487297    2      1      
iter:  14  02:09:36  -6.26  -4.23  -352.487274    2      1      
iter:  15  02:14:21  -6.60  -4.28  -352.487103    2      1      
iter:  16  02:19:07  -6.76  -4.41  -352.487128    2      1      
iter:  17  02:23:52  -7.09  -4.83  -352.487170    2      1      
iter:  18  02:28:38  -7.28  -4.74  -352.486972    2      1      
iter:  19  02:33:23  -7.98  -4.87  -352.487114    2      1      

Converged after 19 iterations.

Dipole moment: (-57.013594, -50.010811, 1.128288) |e|*Ang

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

Kinetic:        +45.407900
Potential:     -256.482531
External:        +0.000000
XC:            -162.656603
Entropy (-ST):   -2.152830
Local:          +22.320536
--------------------------
Free energy:   -353.563529
Extrapolated:  -352.487114

Fermi level: -5.91280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96789    0.14096
  0   346     -5.94087    0.12661
  0   347     -5.91344    0.11147
  0   348     -5.87891    0.09246

  1   345     -5.90593    0.21459
  1   346     -5.88568    0.19227
  1   347     -5.87584    0.18162
  1   348     -5.86109    0.16601



Forces in eV/Ang:
  0 O    -0.00006   -0.01992    0.88377
  1 Pd   -0.00096   -0.01106   -0.15041
  2 Pd   -0.00046    0.04030    0.34882
  3 O    -1.44013   -0.00050   -0.73609
  4 O     1.44007   -0.00060   -0.73610
  5 O     0.00108   -0.00212   -1.16542
  6 O     0.00081    0.00326    1.09521
  7 Pd    0.00033   -0.01755    0.28949
  8 Pd    0.00173   -0.04476    0.52662
  9 O    -1.16035   -0.00061    0.04339
 10 O     1.15989   -0.00211    0.04287
 11 O    -0.00392    0.02636   -0.36871
 12 O    -0.00505    0.19323   -0.05541
 13 Pd    0.00219   -0.18992   -0.02180
 14 Pd   -0.00055    0.09511   -0.01181
 15 O     0.03161   -0.02321    0.00006
 16 O    -0.02343   -0.02132    0.00721
 17 O     0.00219   -0.00897   -0.11126
 18 O     0.01037   -0.02905    0.00961
 19 Pd   -0.00434    0.07347   -0.20310
 20 Pd    0.00461    0.11263   -0.05837
 21 O    -0.07429   -0.26726    0.44132
 22 O     0.07596   -0.28065    0.45199
 23 O     0.00090   -0.03030    0.15558
 24 O    -0.00001   -0.00268    0.86283
 25 Pd    0.00000   -0.03516   -0.14678
 26 Pd    0.00017   -0.00194    0.34381
 27 O    -1.44812    0.01401   -0.73679
 28 O     1.44814    0.01381   -0.73699
 29 O    -0.00131   -0.03607   -1.14887
 30 O    -0.00031   -0.00016    1.15742
 31 Pd   -0.00098   -0.02652    0.24551
 32 Pd   -0.00071    0.11729    0.56149
 33 O    -1.21640   -0.01282    0.10916
 34 O     1.21762   -0.01028    0.11025
 35 O     0.00093   -0.01028   -0.36689
 36 O     0.02112   -0.15353   -0.07135
 37 Pd   -0.00516    0.05952   -0.08992
 38 Pd   -0.00016   -0.02260   -0.00648
 39 O    -0.05104   -0.01898    0.00304
 40 O     0.05147   -0.01924    0.00511
 41 O    -0.00133    0.00651   -0.29583
 42 O     0.00288    0.00068    0.01137
 43 Pd    0.00343   -0.01330   -0.10802
 44 Pd    0.01930   -0.16481    0.25001
 45 O     0.00126   -0.05494    0.02320
 46 O     0.00424   -0.07364    0.04875
 47 O     0.02431    0.02320    0.30576
 48 O    -0.00003    0.01783    0.88496
 49 Pd   -0.00021    0.05804   -0.15089
 50 Pd   -0.00044   -0.03920    0.35026
 51 O    -1.44846   -0.01303   -0.73383
 52 O     1.44851   -0.01278   -0.73380
 53 O     0.00115    0.00907   -1.19769
 54 O     0.00068   -0.00021    1.08626
 55 Pd   -0.00075    0.03319    0.26921
 56 Pd    0.00189    0.00575    0.51543
 57 O    -1.18692    0.02448    0.06178
 58 O     1.18897    0.02247    0.06309
 59 O    -0.00406    0.01244   -0.36460
 60 O    -0.00177   -0.00121    0.17821
 61 Pd   -0.00385    0.09128   -0.04674
 62 Pd   -0.00434    0.00080    0.01900
 63 O     0.02585    0.00341   -0.00596
 64 O    -0.02329    0.00530   -0.00226
 65 O    -0.00021    0.08378   -0.65576
 66 O     0.00470    0.00238   -0.00093
 67 Pd    0.01167    0.01889   -0.25114
 68 Pd   -0.00430   -0.02266   -0.25825
 69 O     0.06305    0.10121    0.26780
 70 O    -0.06859    0.14451    0.25247
 71 O    -0.00890   -0.03756    0.24432
 72 N    -0.02414    0.11073   -0.28795
 73 N    -0.18537    0.05259   -0.18927
 74 O     0.02982   -0.02630   -0.14274
 75 O     0.02420    0.26545    0.00853

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O      O           
           Pd                      
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.255607    7.762234   23.357921    ( 0.0000,  0.0000,  0.0000)
  73 N      2.945655    5.017256   24.003769    ( 0.0000,  0.0000,  0.0000)
  74 O      3.181629    4.359385   24.898653    ( 0.0000,  0.0000,  0.0000)
  75 O      3.226851    8.582478   24.159164    ( 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  -3.31   +inf  -352.479254    3      1      
iter:   2  03:01:59  -3.87  -3.24  -352.654930    3      1      
iter:   3  03:06:42  -3.96  -2.44  -352.587990    3      1      
iter:   4  03:11:27  -4.34  -2.54  -352.487050    3      1      
iter:   5  03:16:11  -4.95  -3.25  -352.487729    3      1      
iter:   6  03:20:54  -5.51  -3.95  -352.485029    3      1      
iter:   7  03:25:37  -5.84  -4.10  -352.485207    2      1      
iter:   8  03:30:22  -5.69  -4.15  -352.485881    2      1      
iter:   9  03:35:06  -5.75  -4.17  -352.486484    2      1      
iter:  10  03:39:50  -5.99  -3.55  -352.485393    2      1      
iter:  11  03:44:33  -6.11  -4.49  -352.485839    2      1      
iter:  12  03:49:18  -6.51  -4.33  -352.485352    2      1      
iter:  13  03:54:03  -6.44  -4.42  -352.485525    2      1      
iter:  14  03:58:48  -6.46  -4.49  -352.485511    2      1      
iter:  15  04:03:31  -6.74  -4.70  -352.485518    2      1      
iter:  16  04:08:15  -7.04  -4.36  -352.485372    2      1      
iter:  17  04:12:59  -7.28  -4.92  -352.485519    2      1      
iter:  18  04:17:36  -7.43  -4.76  -352.485259    2      1      

Converged after 18 iterations.

Dipole moment: (-57.012538, -50.020662, 1.124174) |e|*Ang

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

Kinetic:        +45.272046
Potential:     -256.374812
External:        +0.000000
XC:            -162.629067
Entropy (-ST):   -2.152308
Local:          +22.322728
--------------------------
Free energy:   -353.561413
Extrapolated:  -352.485259

Fermi level: -5.91592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.97103    0.14098
  0   346     -5.94388    0.12655
  0   347     -5.91667    0.11153
  0   348     -5.88203    0.09246

  1   345     -5.90896    0.21449
  1   346     -5.88882    0.19230
  1   347     -5.87903    0.18169
  1   348     -5.86427    0.16608



Forces in eV/Ang:
  0 O    -0.00005   -0.01994    0.88434
  1 Pd   -0.00097   -0.01100   -0.14984
  2 Pd   -0.00046    0.04029    0.34998
  3 O    -1.44040   -0.00051   -0.73583
  4 O     1.44034   -0.00061   -0.73585
  5 O     0.00108   -0.00216   -1.16545
  6 O     0.00081    0.00329    1.09599
  7 Pd    0.00033   -0.01760    0.29041
  8 Pd    0.00172   -0.04477    0.52767
  9 O    -1.16046   -0.00062    0.04335
 10 O     1.15999   -0.00213    0.04283
 11 O    -0.00391    0.02640   -0.36926
 12 O    -0.00502    0.19370   -0.05547
 13 Pd    0.00243   -0.18965   -0.02256
 14 Pd   -0.00056    0.09513   -0.01243
 15 O     0.03181   -0.02322   -0.00010
 16 O    -0.02363   -0.02130    0.00702
 17 O     0.00211   -0.00900   -0.11168
 18 O     0.01034   -0.02890    0.00915
 19 Pd   -0.00436    0.07330   -0.20306
 20 Pd    0.00466    0.11321   -0.05909
 21 O    -0.07495   -0.26824    0.44261
 22 O     0.07699   -0.28165    0.45272
 23 O     0.00094   -0.03065    0.15493
 24 O    -0.00001   -0.00270    0.86345
 25 Pd    0.00001   -0.03515   -0.14622
 26 Pd    0.00017   -0.00193    0.34489
 27 O    -1.44839    0.01403   -0.73653
 28 O     1.44840    0.01384   -0.73674
 29 O    -0.00133   -0.03607   -1.14896
 30 O    -0.00032   -0.00018    1.15829
 31 Pd   -0.00098   -0.02649    0.24644
 32 Pd   -0.00072    0.11732    0.56244
 33 O    -1.21641   -0.01280    0.10907
 34 O     1.21763   -0.01026    0.11017
 35 O     0.00093   -0.01032   -0.36725
 36 O     0.02118   -0.15359   -0.07119
 37 Pd   -0.00526    0.06005   -0.09048
 38 Pd   -0.00017   -0.02260   -0.00725
 39 O    -0.05106   -0.01896    0.00286
 40 O     0.05149   -0.01921    0.00491
 41 O    -0.00101    0.00650   -0.29745
 42 O     0.00278    0.00055    0.01080
 43 Pd    0.00350   -0.01332   -0.10818
 44 Pd    0.01817   -0.16743    0.25300
 45 O     0.00140   -0.05522    0.02146
 46 O     0.00436   -0.07390    0.04679
 47 O     0.02449    0.02390    0.30449
 48 O    -0.00002    0.01785    0.88558
 49 Pd   -0.00021    0.05801   -0.15034
 50 Pd   -0.00044   -0.03921    0.35136
 51 O    -1.44874   -0.01305   -0.73357
 52 O     1.44879   -0.01279   -0.73353
 53 O     0.00115    0.00904   -1.19735
 54 O     0.00068   -0.00021    1.08721
 55 Pd   -0.00075    0.03319    0.27018
 56 Pd    0.00192    0.00596    0.51623
 57 O    -1.18702    0.02448    0.06174
 58 O     1.18907    0.02247    0.06305
 59 O    -0.00403    0.01244   -0.36511
 60 O    -0.00179   -0.00106    0.17918
 61 Pd   -0.00379    0.08947   -0.04804
 62 Pd   -0.00434    0.00088    0.01826
 63 O     0.02617    0.00333   -0.00616
 64 O    -0.02366    0.00522   -0.00249
 65 O    -0.00021    0.08537   -0.65330
 66 O     0.00463    0.00246   -0.00157
 67 Pd    0.01219    0.01882   -0.25156
 68 Pd   -0.00728   -0.02577   -0.26058
 69 O     0.06289    0.10271    0.26768
 70 O    -0.06870    0.14556    0.25062
 71 O    -0.00878   -0.03756    0.24447
 72 N    -0.01080    0.07163   -0.31209
 73 N    -0.14997   -0.05523   -0.08904
 74 O    -0.01005    0.02737   -0.24391
 75 O     0.02066    0.29454    0.03244

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O      O           
           Pd                      
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.252607    7.759405   23.359657    ( 0.0000,  0.0000,  0.0000)
  73 N      2.945395    5.018964   24.002997    ( 0.0000,  0.0000,  0.0000)
  74 O      3.183369    4.361973   24.897341    ( 0.0000,  0.0000,  0.0000)
  75 O      3.227967    8.581582   24.165426    ( 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  04:41:53  -3.64   +inf  -352.516389    3      1      
iter:   2  04:46:40  -3.49  -2.91  -353.404161    3      1      
iter:   3  04:51:26  -3.81  -2.06  -352.489603    3      1      
iter:   4  04:56:14  -4.21  -3.19  -352.502169    3      1      
iter:   5  05:01:00  -4.84  -3.07  -352.487332    3      1      
iter:   6  05:05:43  -5.15  -3.20  -352.484075    3      1      
iter:   7  05:10:26  -5.65  -3.75  -352.485088    2      1      
iter:   8  05:15:09  -6.02  -4.06  -352.484951    2      1      
iter:   9  05:19:54  -6.14  -4.01  -352.484577    2      1      
iter:  10  05:24:40  -6.34  -4.31  -352.485028    2      1      
iter:  11  05:29:24  -6.03  -4.40  -352.484778    2      1      
iter:  12  05:34:08  -5.75  -4.48  -352.484589    2      1      
iter:  13  05:38:52  -6.22  -4.07  -352.484936    2      1      
iter:  14  05:43:36  -6.94  -4.33  -352.484556    2      1      
iter:  15  05:48:20  -6.97  -4.21  -352.484742    2      1      
iter:  16  05:53:04  -7.08  -4.67  -352.484773    2      1      
iter:  17  05:57:51  -7.17  -4.84  -352.484785    2      1      
iter:  18  06:02:36  -7.86  -4.96  -352.484728    2      1      

Converged after 18 iterations.

Dipole moment: (-57.012947, -50.032608, 1.117803) |e|*Ang

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

Kinetic:        +44.792843
Potential:     -256.002885
External:        +0.000000
XC:            -162.515593
Entropy (-ST):   -2.151421
Local:          +22.316617
--------------------------
Free energy:   -353.560438
Extrapolated:  -352.484728

Fermi level: -5.92160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.97665    0.14095
  0   346     -5.94957    0.12655
  0   347     -5.92244    0.11158
  0   348     -5.88773    0.09247

  1   345     -5.91472    0.21458
  1   346     -5.89446    0.19226
  1   347     -5.88463    0.18161
  1   348     -5.86995    0.16608



Forces in eV/Ang:
  0 O    -0.00005   -0.01994    0.88452
  1 Pd   -0.00098   -0.01100   -0.15067
  2 Pd   -0.00046    0.04027    0.34963
  3 O    -1.44063   -0.00051   -0.73574
  4 O     1.44057   -0.00061   -0.73575
  5 O     0.00107   -0.00205   -1.16562
  6 O     0.00082    0.00325    1.09385
  7 Pd    0.00034   -0.01761    0.28952
  8 Pd    0.00170   -0.04502    0.52655
  9 O    -1.16038   -0.00059    0.04316
 10 O     1.15991   -0.00209    0.04264
 11 O    -0.00392    0.02636   -0.36945
 12 O    -0.00499    0.19266   -0.05550
 13 Pd    0.00272   -0.18740   -0.02215
 14 Pd   -0.00056    0.09515   -0.01191
 15 O     0.03179   -0.02323    0.00000
 16 O    -0.02361   -0.02130    0.00711
 17 O     0.00208   -0.00878   -0.11049
 18 O     0.01038   -0.02891    0.00899
 19 Pd   -0.00441    0.07294   -0.20198
 20 Pd    0.00506    0.11161   -0.05962
 21 O    -0.07477   -0.26771    0.44007
 22 O     0.07731   -0.28118    0.44936
 23 O     0.00101   -0.02942    0.15316
 24 O    -0.00001   -0.00272    0.86361
 25 Pd    0.00002   -0.03519   -0.14702
 26 Pd    0.00017   -0.00193    0.34452
 27 O    -1.44861    0.01401   -0.73644
 28 O     1.44863    0.01382   -0.73664
 29 O    -0.00134   -0.03619   -1.14906
 30 O    -0.00031   -0.00016    1.15619
 31 Pd   -0.00099   -0.02653    0.24562
 32 Pd   -0.00074    0.11757    0.56118
 33 O    -1.21635   -0.01281    0.10899
 34 O     1.21758   -0.01027    0.11008
 35 O     0.00092   -0.01033   -0.36745
 36 O     0.02116   -0.15250   -0.07100
 37 Pd   -0.00533    0.06038   -0.08989
 38 Pd   -0.00015   -0.02262   -0.00679
 39 O    -0.05079   -0.01898    0.00277
 40 O     0.05124   -0.01923    0.00480
 41 O    -0.00109    0.00615   -0.29723
 42 O     0.00277    0.00045    0.01071
 43 Pd    0.00327   -0.01347   -0.10782
 44 Pd    0.01788   -0.16677    0.25233
 45 O     0.00097   -0.05477    0.02185
 46 O     0.00484   -0.07338    0.04665
 47 O     0.02425    0.02317    0.30330
 48 O    -0.00002    0.01786    0.88574
 49 Pd   -0.00021    0.05808   -0.15116
 50 Pd   -0.00044   -0.03919    0.35095
 51 O    -1.44897   -0.01303   -0.73348
 52 O     1.44901   -0.01278   -0.73344
 53 O     0.00115    0.00901   -1.19775
 54 O     0.00068   -0.00020    1.08515
 55 Pd   -0.00076    0.03323    0.26930
 56 Pd    0.00193    0.00607    0.51565
 57 O    -1.18695    0.02445    0.06156
 58 O     1.18899    0.02245    0.06287
 59 O    -0.00406    0.01248   -0.36514
 60 O    -0.00179   -0.00075    0.17821
 61 Pd   -0.00369    0.08641   -0.04787
 62 Pd   -0.00430    0.00092    0.01869
 63 O     0.02624    0.00331   -0.00608
 64 O    -0.02376    0.00519   -0.00241
 65 O     0.00007    0.08571   -0.64388
 66 O     0.00473    0.00255   -0.00186
 67 Pd    0.01289    0.01946   -0.25112
 68 Pd   -0.01178   -0.02079   -0.25022
 69 O     0.06224    0.10192    0.26691
 70 O    -0.06898    0.14388    0.24621
 71 O    -0.00822   -0.03818    0.24165
 72 N     0.00418    0.35962    0.01583
 73 N    -0.11941   -0.01885   -0.11223
 74 O     0.00534    0.00568   -0.19621
 75 O     0.02551   -0.01474   -0.25646

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O      O           
           Pd                      
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.246950    7.761706   23.369079    ( 0.0000,  0.0000,  0.0000)
  73 N      2.942987    5.021141   24.001309    ( 0.0000,  0.0000,  0.0000)
  74 O      3.185345    4.363143   24.896018    ( 0.0000,  0.0000,  0.0000)
  75 O      3.230253    8.579930   24.173115    ( 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  -3.32   +inf  -352.490633    3      1      
iter:   2  06:40:04  -3.62  -2.97  -352.932858    3      1      
iter:   3  06:44:51  -4.21  -2.19  -352.517897    3      1      
iter:   4  06:49:37  -4.21  -2.79  -352.481047    3      1      
iter:   5  06:54:21  -4.80  -3.48  -352.483612    3      1      
iter:   6  06:59:05  -5.18  -3.56  -352.481317    3      1      
iter:   7  07:03:51  -5.60  -3.78  -352.482764    3      1      
iter:   8  07:08:36  -5.91  -4.11  -352.482952    2      1      
iter:   9  07:13:19  -6.04  -4.21  -352.482436    2      1      
iter:  10  07:18:03  -5.73  -4.12  -352.482987    2      1      
iter:  11  07:22:48  -6.04  -3.93  -352.482626    2      1      
iter:  12  07:27:32  -6.04  -4.58  -352.482423    2      1      
iter:  13  07:32:16  -6.64  -4.41  -352.483151    3      1      
iter:  14  07:37:00  -6.47  -4.24  -352.482628    2      1      
iter:  15  07:41:45  -6.78  -4.49  -352.482641    2      1      
iter:  16  07:46:29  -7.06  -4.82  -352.482643    2      1      
iter:  17  07:51:14  -7.43  -5.03  -352.482601    2      1      

Converged after 17 iterations.

Dipole moment: (-57.013227, -50.019389, 1.122509) |e|*Ang

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

Kinetic:        +44.873917
Potential:     -256.070099
External:        +0.000000
XC:            -162.538532
Entropy (-ST):   -2.151766
Local:          +22.327995
--------------------------
Free energy:   -353.558484
Extrapolated:  -352.482601

Fermi level: -5.91778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.97285    0.14095
  0   346     -5.94575    0.12655
  0   347     -5.91888    0.11172
  0   348     -5.88402    0.09253

  1   345     -5.91099    0.21468
  1   346     -5.89069    0.19231
  1   347     -5.88088    0.18168
  1   348     -5.86622    0.16617



Forces in eV/Ang:
  0 O    -0.00005   -0.01997    0.88442
  1 Pd   -0.00100   -0.01088   -0.15060
  2 Pd   -0.00046    0.04021    0.34915
  3 O    -1.44077   -0.00056   -0.73588
  4 O     1.44071   -0.00066   -0.73590
  5 O     0.00104   -0.00207   -1.16571
  6 O     0.00082    0.00320    1.09306
  7 Pd    0.00036   -0.01767    0.28943
  8 Pd    0.00167   -0.04509    0.52675
  9 O    -1.16050   -0.00063    0.04312
 10 O     1.16002   -0.00211    0.04260
 11 O    -0.00392    0.02634   -0.36905
 12 O    -0.00488    0.19273   -0.05543
 13 Pd    0.00322   -0.18610   -0.02231
 14 Pd   -0.00061    0.09506   -0.01205
 15 O     0.03183   -0.02314   -0.00004
 16 O    -0.02367   -0.02114    0.00702
 17 O     0.00203   -0.00927   -0.11052
 18 O     0.01042   -0.02894    0.00920
 19 Pd   -0.00463    0.07235   -0.20150
 20 Pd    0.00575    0.11361   -0.05867
 21 O    -0.07614   -0.27058    0.44571
 22 O     0.07955   -0.28396    0.45363
 23 O     0.00114   -0.03139    0.15524
 24 O    -0.00000   -0.00265    0.86347
 25 Pd    0.00003   -0.03518   -0.14697
 26 Pd    0.00017   -0.00188    0.34402
 27 O    -1.44875    0.01400   -0.73660
 28 O     1.44877    0.01382   -0.73681
 29 O    -0.00138   -0.03611   -1.14922
 30 O    -0.00030   -0.00015    1.15540
 31 Pd   -0.00099   -0.02651    0.24555
 32 Pd   -0.00073    0.11742    0.56177
 33 O    -1.21633   -0.01284    0.10887
 34 O     1.21755   -0.01029    0.10994
 35 O     0.00091   -0.01032   -0.36703
 36 O     0.02116   -0.15367   -0.07152
 37 Pd   -0.00537    0.06083   -0.09008
 38 Pd   -0.00016   -0.02261   -0.00677
 39 O    -0.05117   -0.01897    0.00275
 40 O     0.05163   -0.01924    0.00472
 41 O    -0.00099    0.00637   -0.29849
 42 O     0.00261    0.00054    0.01106
 43 Pd    0.00305   -0.01333   -0.10699
 44 Pd    0.01682   -0.16571    0.26049
 45 O     0.00085   -0.05509    0.02152
 46 O     0.00509   -0.07419    0.04527
 47 O     0.02322    0.02482    0.30398
 48 O    -0.00001    0.01784    0.88566
 49 Pd   -0.00022    0.05790   -0.15111
 50 Pd   -0.00044   -0.03918    0.35043
 51 O    -1.44913   -0.01298   -0.73362
 52 O     1.44917   -0.01272   -0.73359
 53 O     0.00114    0.00906   -1.19712
 54 O     0.00068   -0.00016    1.08420
 55 Pd   -0.00076    0.03332    0.26922
 56 Pd    0.00197    0.00594    0.51483
 57 O    -1.18708    0.02451    0.06148
 58 O     1.18911    0.02251    0.06279
 59 O    -0.00406    0.01250   -0.36479
 60 O    -0.00179   -0.00086    0.18057
 61 Pd   -0.00350    0.08655   -0.04860
 62 Pd   -0.00426    0.00084    0.01845
 63 O     0.02631    0.00338   -0.00615
 64 O    -0.02390    0.00521   -0.00253
 65 O     0.00032    0.08224   -0.64193
 66 O     0.00474    0.00252   -0.00144
 67 Pd    0.01441    0.01973   -0.24893
 68 Pd   -0.01983   -0.02395   -0.24380
 69 O     0.05671    0.11027    0.28030
 70 O    -0.06429    0.15161    0.25217
 71 O    -0.00758   -0.03804    0.24643
 72 N     0.06083    0.04825   -0.37111
 73 N    -0.05565   -0.11063    0.04097
 74 O    -0.03293    0.09976   -0.31433
 75 O     0.00735    0.25936   -0.01820

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O      O           
           Pd                      
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.245223    7.764348   23.372407    ( 0.0000,  0.0000,  0.0000)
  73 N      2.939827    5.018767   24.002885    ( 0.0000,  0.0000,  0.0000)
  74 O      3.183486    4.359673   24.895932    ( 0.0000,  0.0000,  0.0000)
  75 O      3.231114    8.586419   24.178199    ( 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  08:17:48  -3.49   +inf  -352.493604    3      1      
iter:   2  08:22:34  -3.83  -3.05  -352.620525    4      1      
iter:   3  08:27:21  -4.18  -2.53  -352.538058    3      1      
iter:   4  08:32:08  -4.42  -2.70  -352.495982    3      1      
iter:   5  08:36:53  -4.97  -3.00  -352.486889    3      1      
iter:   6  08:41:40  -5.13  -3.23  -352.481812    2      1      
iter:   7  08:46:26  -5.62  -3.93  -352.483194    3      1      
iter:   8  08:51:11  -5.86  -3.76  -352.482312    2      1      
iter:   9  08:55:55  -5.66  -4.15  -352.482637    2      1      
iter:  10  09:00:39  -6.31  -3.95  -352.482064    3      1      
iter:  11  09:05:22  -6.06  -3.84  -352.482752    3      1      
iter:  12  09:10:06  -6.01  -4.16  -352.482145    2      1      
iter:  13  09:14:50  -6.30  -4.30  -352.482347    2      1      
iter:  14  09:19:33  -6.35  -4.49  -352.482260    2      1      
iter:  15  09:24:17  -6.60  -4.66  -352.482253    2      1      
iter:  16  09:29:01  -7.11  -4.71  -352.482155    2      1      
iter:  17  09:33:45  -7.42  -4.52  -352.482326    2      1      

Converged after 17 iterations.

Dipole moment: (-57.014130, -50.018920, 1.117854) |e|*Ang

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

Kinetic:        +44.449773
Potential:     -255.744340
External:        +0.000000
XC:            -162.429936
Entropy (-ST):   -2.152073
Local:          +22.318215
--------------------------
Free energy:   -353.558362
Extrapolated:  -352.482326

Fermi level: -5.92162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.97668    0.14095
  0   346     -5.94956    0.12654
  0   347     -5.92265    0.11169
  0   348     -5.88790    0.09255

  1   345     -5.91487    0.21473
  1   346     -5.89456    0.19234
  1   347     -5.88472    0.18169
  1   348     -5.87014    0.16626



Forces in eV/Ang:
  0 O    -0.00005   -0.01991    0.88449
  1 Pd   -0.00100   -0.01087   -0.15094
  2 Pd   -0.00046    0.04027    0.34895
  3 O    -1.44051   -0.00051   -0.73597
  4 O     1.44046   -0.00061   -0.73599
  5 O     0.00104   -0.00197   -1.16597
  6 O     0.00083    0.00324    1.09318
  7 Pd    0.00037   -0.01763    0.28921
  8 Pd    0.00166   -0.04515    0.52622
  9 O    -1.16045   -0.00052    0.04280
 10 O     1.15996   -0.00201    0.04228
 11 O    -0.00393    0.02639   -0.36935
 12 O    -0.00486    0.19201   -0.05564
 13 Pd    0.00338   -0.18366   -0.02240
 14 Pd   -0.00062    0.09511   -0.01187
 15 O     0.03179   -0.02309    0.00004
 16 O    -0.02363   -0.02108    0.00711
 17 O     0.00202   -0.00874   -0.10991
 18 O     0.01045   -0.02891    0.00890
 19 Pd   -0.00466    0.07247   -0.20230
 20 Pd    0.00613    0.11215   -0.05990
 21 O    -0.07572   -0.26949    0.44176
 22 O     0.07946   -0.28289    0.44959
 23 O     0.00119   -0.02975    0.15345
 24 O    -0.00000   -0.00265    0.86355
 25 Pd    0.00004   -0.03516   -0.14724
 26 Pd    0.00017   -0.00192    0.34387
 27 O    -1.44852    0.01400   -0.73664
 28 O     1.44854    0.01382   -0.73686
 29 O    -0.00138   -0.03618   -1.14943
 30 O    -0.00029   -0.00016    1.15549
 31 Pd   -0.00100   -0.02651    0.24536
 32 Pd   -0.00073    0.11750    0.56125
 33 O    -1.21637   -0.01283    0.10859
 34 O     1.21759   -0.01028    0.10966
 35 O     0.00090   -0.01036   -0.36742
 36 O     0.02114   -0.15313   -0.07181
 37 Pd   -0.00537    0.06083   -0.08978
 38 Pd   -0.00016   -0.02262   -0.00653
 39 O    -0.05083   -0.01896    0.00272
 40 O     0.05130   -0.01923    0.00469
 41 O    -0.00119    0.00593   -0.29800
 42 O     0.00262    0.00039    0.01088
 43 Pd    0.00298   -0.01314   -0.10739
 44 Pd    0.01662   -0.16387    0.25642
 45 O     0.00046   -0.05444    0.02205
 46 O     0.00534   -0.07347    0.04571
 47 O     0.02345    0.02289    0.30269
 48 O    -0.00001    0.01781    0.88569
 49 Pd   -0.00022    0.05783   -0.15142
 50 Pd   -0.00044   -0.03919    0.35023
 51 O    -1.44888   -0.01303   -0.73372
 52 O     1.44893   -0.01277   -0.73369
 53 O     0.00114    0.00908   -1.19768
 54 O     0.00068   -0.00019    1.08450
 55 Pd   -0.00076    0.03328    0.26897
 56 Pd    0.00196    0.00573    0.51475
 57 O    -1.18706    0.02439    0.06113
 58 O     1.18909    0.02240    0.06244
 59 O    -0.00409    0.01250   -0.36510
 60 O    -0.00179   -0.00097    0.17962
 61 Pd   -0.00340    0.08508   -0.04840
 62 Pd   -0.00426    0.00071    0.01874
 63 O     0.02624    0.00335   -0.00607
 64 O    -0.02382    0.00517   -0.00242
 65 O     0.00039    0.08015   -0.63594
 66 O     0.00476    0.00251   -0.00187
 67 Pd    0.01527    0.01971   -0.25034
 68 Pd   -0.02345   -0.01322   -0.23292
 69 O     0.05586    0.10920    0.27785
 70 O    -0.06382    0.15032    0.24883
 71 O    -0.00720   -0.03802    0.24360
 72 N     0.05218    0.34631   -0.06263
 73 N    -0.05942   -0.08470    0.02624
 74 O    -0.01682    0.09724   -0.29365
 75 O     0.00878   -0.02358   -0.30470

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O      O           
           Pd                      
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.244840    7.769512   23.376807    ( 0.0000,  0.0000,  0.0000)
  73 N      2.936928    5.015631   24.004821    ( 0.0000,  0.0000,  0.0000)
  74 O      3.181024    4.355290   24.896049    ( 0.0000,  0.0000,  0.0000)
  75 O      3.231587    8.591708   24.179400    ( 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  09:53:30  -3.60   +inf  -352.502306    2      1      
iter:   2  09:58:14  -3.58  -2.97  -353.199010    3      1      
iter:   3  10:02:57  -3.95  -2.08  -352.488073    3      1      
iter:   4  10:07:42  -4.42  -3.27  -352.485599    3      1      
iter:   5  10:12:28  -5.22  -3.44  -352.483758    2      1      
iter:   6  10:17:13  -5.34  -3.68  -352.481569    3      1      
iter:   7  10:21:56  -5.85  -3.82  -352.482987    3      1      
iter:   8  10:26:40  -6.14  -4.14  -352.483004    2      1      
iter:   9  10:31:24  -6.04  -4.29  -352.482721    2      1      
iter:  10  10:36:07  -6.10  -4.49  -352.482927    2      1      
iter:  11  10:40:52  -6.86  -4.11  -352.482624    2      1      
iter:  12  10:45:39  -6.72  -4.41  -352.482372    2      1      
iter:  13  10:50:22  -7.06  -4.41  -352.483024    2      1      
iter:  14  10:55:05  -6.83  -4.30  -352.482502    2      1      
iter:  15  10:59:48  -6.89  -4.45  -352.482583    2      1      
iter:  16  11:04:25  -7.01  -4.88  -352.482666    2      1      
iter:  17  11:09:02  -7.66  -4.97  -352.482598    2      1      

Converged after 17 iterations.

Dipole moment: (-57.014898, -50.004378, 1.126273) |e|*Ang

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

Kinetic:        +44.615186
Potential:     -255.869019
External:        +0.000000
XC:            -162.480323
Entropy (-ST):   -2.153074
Local:          +22.328096
--------------------------
Free energy:   -353.559135
Extrapolated:  -352.482598

Fermi level: -5.91465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96972    0.14096
  0   346     -5.94264    0.12656
  0   347     -5.91576    0.11173
  0   348     -5.88105    0.09262

  1   345     -5.90794    0.21477
  1   346     -5.88761    0.19236
  1   347     -5.87779    0.18173
  1   348     -5.86322    0.16631



Forces in eV/Ang:
  0 O    -0.00005   -0.01994    0.88437
  1 Pd   -0.00100   -0.01082   -0.15069
  2 Pd   -0.00046    0.04025    0.34895
  3 O    -1.44068   -0.00050   -0.73598
  4 O     1.44063   -0.00060   -0.73600
  5 O     0.00101   -0.00203   -1.16574
  6 O     0.00082    0.00322    1.09361
  7 Pd    0.00038   -0.01764    0.28947
  8 Pd    0.00166   -0.04521    0.52664
  9 O    -1.16049   -0.00054    0.04314
 10 O     1.16000   -0.00203    0.04261
 11 O    -0.00393    0.02638   -0.36916
 12 O    -0.00480    0.19217   -0.05518
 13 Pd    0.00338   -0.18342   -0.02226
 14 Pd   -0.00064    0.09503   -0.01207
 15 O     0.03180   -0.02300   -0.00000
 16 O    -0.02363   -0.02098    0.00704
 17 O     0.00197   -0.00910   -0.11180
 18 O     0.01043   -0.02887    0.00914
 19 Pd   -0.00471    0.07198   -0.20191
 20 Pd    0.00636    0.11248   -0.05901
 21 O    -0.07670   -0.27092    0.44479
 22 O     0.08058   -0.28448    0.45277
 23 O     0.00117   -0.03091    0.15657
 24 O    -0.00000   -0.00260    0.86338
 25 Pd    0.00004   -0.03521   -0.14704
 26 Pd    0.00016   -0.00194    0.34386
 27 O    -1.44869    0.01397   -0.73669
 28 O     1.44871    0.01379   -0.73691
 29 O    -0.00140   -0.03609   -1.14924
 30 O    -0.00028   -0.00020    1.15594
 31 Pd   -0.00100   -0.02654    0.24560
 32 Pd   -0.00072    0.11742    0.56190
 33 O    -1.21632   -0.01288    0.10885
 34 O     1.21754   -0.01033    0.10991
 35 O     0.00090   -0.01037   -0.36725
 36 O     0.02118   -0.15403   -0.07197
 37 Pd   -0.00531    0.06058   -0.08981
 38 Pd   -0.00017   -0.02264   -0.00663
 39 O    -0.05108   -0.01897    0.00276
 40 O     0.05156   -0.01925    0.00469
 41 O    -0.00135    0.00610   -0.30013
 42 O     0.00262    0.00038    0.01114
 43 Pd    0.00295   -0.01317   -0.10741
 44 Pd    0.01667   -0.16051    0.25995
 45 O     0.00075   -0.05457    0.02328
 46 O     0.00486   -0.07379    0.04672
 47 O     0.02318    0.02355    0.30599
 48 O    -0.00001    0.01781    0.88555
 49 Pd   -0.00022    0.05778   -0.15119
 50 Pd   -0.00044   -0.03915    0.35024
 51 O    -1.44905   -0.01301   -0.73376
 52 O     1.44910   -0.01275   -0.73373
 53 O     0.00112    0.00917   -1.19693
 54 O     0.00068   -0.00013    1.08491
 55 Pd   -0.00076    0.03333    0.26925
 56 Pd    0.00195    0.00553    0.51461
 57 O    -1.18710    0.02446    0.06144
 58 O     1.18913    0.02247    0.06274
 59 O    -0.00407    0.01253   -0.36496
 60 O    -0.00173   -0.00126    0.18093
 61 Pd   -0.00338    0.08673   -0.04816
 62 Pd   -0.00427    0.00064    0.01847
 63 O     0.02615    0.00341   -0.00614
 64 O    -0.02373    0.00522   -0.00253
 65 O     0.00032    0.07737   -0.63921
 66 O     0.00473    0.00245   -0.00127
 67 Pd    0.01578    0.02047   -0.24796
 68 Pd   -0.02478   -0.01723   -0.22644
 69 O     0.05243    0.11318    0.28580
 70 O    -0.06020    0.15471    0.25658
 71 O    -0.00694   -0.03794    0.24746
 72 N     0.04016    0.18057   -0.19660
 73 N    -0.06593   -0.00702   -0.03673
 74 O     0.00952    0.07734   -0.23625
 75 O     0.00329    0.13423   -0.14741

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O      O           
           Pd                      
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.247094    7.772195   23.379013    ( 0.0000,  0.0000,  0.0000)
  73 N      2.935733    5.013172   24.006009    ( 0.0000,  0.0000,  0.0000)
  74 O      3.178784    4.351332   24.896213    ( 0.0000,  0.0000,  0.0000)
  75 O      3.231742    8.596355   24.179162    ( 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  11:32:07  -3.81   +inf  -352.502249    3      1      
iter:   2  11:36:53  -3.54  -2.93  -353.342935    3      1      
iter:   3  11:41:40  -3.99  -2.04  -352.497823    3      1      
iter:   4  11:46:27  -4.37  -3.01  -352.485384    3      1      
iter:   5  11:51:09  -5.06  -3.81  -352.485454    3      1      
iter:   6  11:55:53  -5.53  -4.02  -352.483532    3      1      
iter:   7  12:00:37  -5.88  -4.04  -352.483380    3      1      
iter:   8  12:05:22  -6.12  -4.42  -352.483098    2      1      
iter:   9  12:10:05  -6.22  -4.61  -352.483243    2      1      
iter:  10  12:14:49  -6.83  -4.14  -352.482776    2      1      
iter:  11  12:19:32  -6.92  -4.41  -352.483062    2      1      
iter:  12  12:24:16  -7.01  -4.38  -352.482825    2      1      
iter:  13  12:29:00  -7.27  -4.67  -352.482922    2      1      
iter:  14  12:33:45  -7.21  -4.80  -352.482849    2      1      
iter:  15  12:38:29  -7.35  -4.77  -352.482915    2      1      
iter:  16  12:43:14  -7.69  -4.88  -352.482825    2      1      

Converged after 16 iterations.

Dipole moment: (-57.014934, -49.996235, 1.128230) |e|*Ang

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

Kinetic:        +44.670039
Potential:     -255.915762
External:        +0.000000
XC:            -162.485333
Entropy (-ST):   -2.153724
Local:          +22.325092
--------------------------
Free energy:   -353.559687
Extrapolated:  -352.482825

Fermi level: -5.91283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96794    0.14098
  0   346     -5.94078    0.12654
  0   347     -5.91384    0.11167
  0   348     -5.87926    0.09263

  1   345     -5.90613    0.21478
  1   346     -5.88583    0.19241
  1   347     -5.87603    0.18178
  1   348     -5.86149    0.16640



Forces in eV/Ang:
  0 O    -0.00005   -0.01999    0.88418
  1 Pd   -0.00099   -0.01075   -0.15040
  2 Pd   -0.00046    0.04014    0.34898
  3 O    -1.44043   -0.00045   -0.73586
  4 O     1.44038   -0.00056   -0.73588
  5 O     0.00101   -0.00205   -1.16566
  6 O     0.00082    0.00310    1.09453
  7 Pd    0.00037   -0.01757    0.28996
  8 Pd    0.00167   -0.04529    0.52705
  9 O    -1.16048   -0.00046    0.04339
 10 O     1.15999   -0.00196    0.04286
 11 O    -0.00392    0.02627   -0.36884
 12 O    -0.00482    0.19231   -0.05490
 13 Pd    0.00320   -0.18322   -0.02185
 14 Pd   -0.00064    0.09491   -0.01190
 15 O     0.03175   -0.02297    0.00021
 16 O    -0.02356   -0.02097    0.00727
 17 O     0.00194   -0.00893   -0.11096
 18 O     0.01033   -0.02885    0.00909
 19 Pd   -0.00451    0.07235   -0.20353
 20 Pd    0.00629    0.11239   -0.06007
 21 O    -0.07662   -0.27060    0.44287
 22 O     0.08031   -0.28485    0.45202
 23 O     0.00105   -0.03061    0.15602
 24 O    -0.00000   -0.00261    0.86310
 25 Pd    0.00003   -0.03541   -0.14682
 26 Pd    0.00016   -0.00200    0.34383
 27 O    -1.44840    0.01384   -0.73663
 28 O     1.44842    0.01365   -0.73685
 29 O    -0.00139   -0.03608   -1.14911
 30 O    -0.00027   -0.00027    1.15722
 31 Pd   -0.00100   -0.02673    0.24620
 32 Pd   -0.00072    0.11730    0.56239
 33 O    -1.21631   -0.01306    0.10909
 34 O     1.21753   -0.01051    0.11016
 35 O     0.00091   -0.01044   -0.36691
 36 O     0.02119   -0.15428   -0.07170
 37 Pd   -0.00527    0.06009   -0.08943
 38 Pd   -0.00018   -0.02267   -0.00635
 39 O    -0.05104   -0.01904    0.00294
 40 O     0.05153   -0.01933    0.00489
 41 O    -0.00149    0.00607   -0.29987
 42 O     0.00260    0.00031    0.01102
 43 Pd    0.00291   -0.01315   -0.10823
 44 Pd    0.01706   -0.15991    0.25660
 45 O     0.00083   -0.05448    0.02303
 46 O     0.00482   -0.07378    0.04651
 47 O     0.02373    0.02313    0.30566
 48 O    -0.00001    0.01788    0.88533
 49 Pd   -0.00022    0.05790   -0.15099
 50 Pd   -0.00044   -0.03900    0.35029
 51 O    -1.44875   -0.01292   -0.73375
 52 O     1.44880   -0.01266   -0.73372
 53 O     0.00111    0.00920   -1.19686
 54 O     0.00068    0.00006    1.08596
 55 Pd   -0.00076    0.03348    0.26983
 56 Pd    0.00193    0.00564    0.51495
 57 O    -1.18707    0.02456    0.06171
 58 O     1.18910    0.02257    0.06300
 59 O    -0.00406    0.01273   -0.36468
 60 O    -0.00171   -0.00131    0.18147
 61 Pd   -0.00343    0.08750   -0.04743
 62 Pd   -0.00429    0.00074    0.01872
 63 O     0.02608    0.00347   -0.00594
 64 O    -0.02361    0.00530   -0.00228
 65 O     0.00022    0.07626   -0.63936
 66 O     0.00473    0.00241   -0.00132
 67 Pd    0.01580    0.02039   -0.24902
 68 Pd   -0.02355   -0.01669   -0.22541
 69 O     0.05170    0.11347    0.28432
 70 O    -0.05910    0.15602    0.25798
 71 O    -0.00668   -0.03791    0.24717
 72 N     0.02170    0.18073   -0.20764
 73 N    -0.06857    0.01794   -0.06125
 74 O     0.00724    0.08130   -0.22628
 75 O     0.00031    0.13814   -0.13903

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O      O           
           Pd                      
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.249221    7.770570   23.379862    ( 0.0000,  0.0000,  0.0000)
  73 N      2.937277    5.013907   24.005432    ( 0.0000,  0.0000,  0.0000)
  74 O      3.178979    4.351789   24.895510    ( 0.0000,  0.0000,  0.0000)
  75 O      3.232113    8.595027   24.179600    ( 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  13:17:03  -4.56   +inf  -352.493033    3      1      
iter:   2  13:21:48  -4.45  -3.35  -352.520478    3      1      
iter:   3  13:26:33  -4.53  -2.66  -352.503489    3      1      
iter:   4  13:31:18  -5.01  -2.86  -352.484126    3      1      
iter:   5  13:36:02  -5.84  -4.09  -352.483450    2      1      
iter:   6  13:40:47  -6.34  -4.21  -352.482609    2      1      
iter:   7  13:45:31  -6.79  -4.87  -352.482416    2      1      
iter:   8  13:50:15  -7.16  -4.81  -352.482434    2      1      
iter:   9  13:54:59  -7.35  -4.85  -352.482408    2      1      
iter:  10  13:59:44  -7.41  -4.38  -352.482438    2      1      

Converged after 10 iterations.

Dipole moment: (-57.014591, -49.998064, 1.129201) |e|*Ang

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

Kinetic:        +44.715460
Potential:     -255.956517
External:        +0.000000
XC:            -162.493460
Entropy (-ST):   -2.153328
Local:          +22.328743
--------------------------
Free energy:   -353.559102
Extrapolated:  -352.482438

Fermi level: -5.91222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96731    0.14096
  0   346     -5.94023    0.12657
  0   347     -5.91339    0.11176
  0   348     -5.87871    0.09267

  1   345     -5.90559    0.21486
  1   346     -5.88516    0.19234
  1   347     -5.87536    0.18173
  1   348     -5.86082    0.16634



Forces in eV/Ang:
  0 O    -0.00005   -0.02007    0.88470
  1 Pd   -0.00099   -0.01064   -0.15076
  2 Pd   -0.00046    0.03988    0.34914
  3 O    -1.44085   -0.00040   -0.73580
  4 O     1.44080   -0.00051   -0.73582
  5 O     0.00101   -0.00204   -1.16615
  6 O     0.00082    0.00290    1.09144
  7 Pd    0.00037   -0.01751    0.28867
  8 Pd    0.00167   -0.04557    0.52597
  9 O    -1.16046   -0.00038    0.04270
 10 O     1.15997   -0.00189    0.04217
 11 O    -0.00391    0.02601   -0.36973
 12 O    -0.00478    0.19242   -0.05559
 13 Pd    0.00311   -0.18309   -0.02285
 14 Pd   -0.00063    0.09473   -0.01252
 15 O     0.03173   -0.02291   -0.00017
 16 O    -0.02350   -0.02092    0.00688
 17 O     0.00205   -0.00907   -0.11171
 18 O     0.01041   -0.02866    0.00947
 19 Pd   -0.00447    0.07227   -0.20369
 20 Pd    0.00590    0.11227   -0.05997
 21 O    -0.07764   -0.27181    0.44418
 22 O     0.08076   -0.28557    0.45368
 23 O     0.00123   -0.03049    0.15584
 24 O    -0.00000   -0.00265    0.86347
 25 Pd    0.00003   -0.03578   -0.14734
 26 Pd    0.00016   -0.00205    0.34381
 27 O    -1.44874    0.01360   -0.73672
 28 O     1.44876    0.01341   -0.73693
 29 O    -0.00138   -0.03609   -1.14946
 30 O    -0.00028   -0.00033    1.15493
 31 Pd   -0.00099   -0.02704    0.24494
 32 Pd   -0.00073    0.11726    0.56128
 33 O    -1.21624   -0.01332    0.10843
 34 O     1.21746   -0.01078    0.10951
 35 O     0.00092   -0.01052   -0.36768
 36 O     0.02118   -0.15401   -0.07203
 37 Pd   -0.00525    0.05989   -0.09034
 38 Pd   -0.00018   -0.02274   -0.00688
 39 O    -0.05108   -0.01929    0.00263
 40 O     0.05155   -0.01954    0.00462
 41 O    -0.00133    0.00615   -0.30110
 42 O     0.00275    0.00028    0.01109
 43 Pd    0.00347   -0.01340   -0.10822
 44 Pd    0.01614   -0.16113    0.25788
 45 O     0.00050   -0.05444    0.02268
 46 O     0.00477   -0.07342    0.04684
 47 O     0.02408    0.02290    0.30560
 48 O    -0.00001    0.01798    0.88579
 49 Pd   -0.00021    0.05816   -0.15153
 50 Pd   -0.00044   -0.03867    0.35036
 51 O    -1.44907   -0.01273   -0.73386
 52 O     1.44911   -0.01247   -0.73383
 53 O     0.00113    0.00916   -1.19720
 54 O     0.00067    0.00033    1.08304
 55 Pd   -0.00076    0.03372    0.26859
 56 Pd    0.00192    0.00612    0.51381
 57 O    -1.18698    0.02475    0.06103
 58 O     1.18902    0.02276    0.06233
 59 O    -0.00405    0.01306   -0.36548
 60 O    -0.00177   -0.00084    0.18095
 61 Pd   -0.00349    0.08732   -0.04827
 62 Pd   -0.00432    0.00105    0.01806
 63 O     0.02615    0.00355   -0.00627
 64 O    -0.02365    0.00539   -0.00266
 65 O    -0.00070    0.07711   -0.63909
 66 O     0.00465    0.00225   -0.00109
 67 Pd    0.01570    0.02083   -0.24940
 68 Pd   -0.01888   -0.01832   -0.22514
 69 O     0.05165    0.11479    0.28256
 70 O    -0.05815    0.15836    0.25980
 71 O    -0.00801   -0.03772    0.24690
 72 N     0.03221    0.17034   -0.17736
 73 N    -0.09313   -0.02238   -0.06476
 74 O     0.00733    0.06728   -0.22898
 75 O     0.01453    0.11960   -0.12993

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O      O           
           Pd                      
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.254050    7.763119   23.387424    ( 0.0000,  0.0000,  0.0000)
  73 N      2.942911    5.019248   24.000988    ( 0.0000,  0.0000,  0.0000)
  74 O      3.182635    4.356815   24.891559    ( 0.0000,  0.0000,  0.0000)
  75 O      3.235038    8.584351   24.185198    ( 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  14:49:03  -3.10   +inf  -352.567143    3      1      
iter:   2  14:53:46  -2.84  -2.59  -356.483722    4      1      
iter:   3  14:58:30  -3.45  -1.72  -352.720424    4      1      
iter:   4  15:03:16  -3.44  -2.35  -352.483737    3      1      
iter:   5  15:08:01  -4.28  -3.24  -352.489458    3      1      
iter:   6  15:12:45  -4.72  -3.18  -352.477815    3      1      
iter:   7  15:17:28  -5.09  -3.49  -352.477590    3      1      
iter:   8  15:22:14  -5.62  -3.87  -352.478271    2      1      
iter:   9  15:26:59  -5.47  -3.78  -352.479758    2      1      
iter:  10  15:31:44  -6.22  -3.76  -352.478409    3      1      
iter:  11  15:36:29  -5.68  -4.18  -352.479005    2      1      
iter:  12  15:41:15  -5.87  -4.17  -352.478000    3      1      
iter:  13  15:46:00  -5.76  -3.70  -352.478738    3      1      
iter:  14  15:50:46  -5.99  -4.13  -352.478526    2      1      
iter:  15  15:55:32  -6.35  -4.44  -352.478486    2      1      
iter:  16  16:00:17  -6.49  -4.59  -352.478224    2      1      
iter:  17  16:05:02  -7.11  -4.66  -352.478396    2      1      
iter:  18  16:09:47  -7.13  -4.78  -352.478263    2      1      
iter:  19  16:14:32  -7.69  -4.75  -352.478475    2      1      

Converged after 19 iterations.

Dipole moment: (-57.012286, -50.003726, 1.136110) |e|*Ang

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

Kinetic:        +44.988390
Potential:     -256.165676
External:        +0.000000
XC:            -162.558434
Entropy (-ST):   -2.152062
Local:          +22.333275
--------------------------
Free energy:   -353.554506
Extrapolated:  -352.478475

Fermi level: -5.90648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96162    0.14099
  0   346     -5.93447    0.12656
  0   347     -5.90798    0.11194
  0   348     -5.87310    0.09274

  1   345     -5.89998    0.21500
  1   346     -5.87944    0.19236
  1   347     -5.86973    0.18184
  1   348     -5.85511    0.16637



Forces in eV/Ang:
  0 O    -0.00005   -0.01996    0.88414
  1 Pd   -0.00100   -0.01059   -0.15084
  2 Pd   -0.00045    0.04025    0.34827
  3 O    -1.44076   -0.00051   -0.73636
  4 O     1.44070   -0.00061   -0.73637
  5 O     0.00106   -0.00209   -1.16621
  6 O     0.00082    0.00325    1.09237
  7 Pd    0.00036   -0.01772    0.28874
  8 Pd    0.00169   -0.04487    0.52650
  9 O    -1.16056   -0.00052    0.04294
 10 O     1.16007   -0.00202    0.04241
 11 O    -0.00393    0.02640   -0.36899
 12 O    -0.00490    0.19347   -0.05658
 13 Pd    0.00295   -0.18335   -0.02255
 14 Pd   -0.00059    0.09509   -0.01151
 15 O     0.03181   -0.02295    0.00006
 16 O    -0.02359   -0.02100    0.00716
 17 O     0.00198   -0.00919   -0.11137
 18 O     0.01040   -0.02889    0.00965
 19 Pd   -0.00423    0.07213   -0.20232
 20 Pd    0.00537    0.11373   -0.05664
 21 O    -0.07899   -0.27498    0.44976
 22 O     0.08226   -0.28969    0.45992
 23 O     0.00092   -0.03127    0.15760
 24 O    -0.00001   -0.00260    0.86316
 25 Pd    0.00003   -0.03516   -0.14716
 26 Pd    0.00017   -0.00192    0.34320
 27 O    -1.44878    0.01400   -0.73702
 28 O     1.44879    0.01381   -0.73724
 29 O    -0.00138   -0.03614   -1.14962
 30 O    -0.00031   -0.00017    1.15471
 31 Pd   -0.00098   -0.02651    0.24491
 32 Pd   -0.00076    0.11738    0.56145
 33 O    -1.21627   -0.01282    0.10859
 34 O     1.21751   -0.01029    0.10968
 35 O     0.00091   -0.01038   -0.36703
 36 O     0.02127   -0.15424   -0.07215
 37 Pd   -0.00535    0.06092   -0.08998
 38 Pd   -0.00016   -0.02259   -0.00605
 39 O    -0.05130   -0.01899    0.00267
 40 O     0.05177   -0.01925    0.00472
 41 O    -0.00112    0.00726   -0.29945
 42 O     0.00266    0.00044    0.01143
 43 Pd    0.00342   -0.01317   -0.10685
 44 Pd    0.01511   -0.16562    0.26754
 45 O     0.00029   -0.05478    0.02236
 46 O     0.00558   -0.07367    0.04686
 47 O     0.02433    0.02494    0.30689
 48 O    -0.00001    0.01778    0.88536
 49 Pd   -0.00021    0.05758   -0.15138
 50 Pd   -0.00044   -0.03918    0.34948
 51 O    -1.44913   -0.01302   -0.73408
 52 O     1.44918   -0.01276   -0.73405
 53 O     0.00116    0.00912   -1.19679
 54 O     0.00071   -0.00018    1.08369
 55 Pd   -0.00075    0.03334    0.26851
 56 Pd    0.00193    0.00575    0.51318
 57 O    -1.18711    0.02440    0.06124
 58 O     1.18914    0.02241    0.06254
 59 O    -0.00406    0.01254   -0.36482
 60 O    -0.00180   -0.00100    0.18302
 61 Pd   -0.00368    0.08444   -0.04885
 62 Pd   -0.00440    0.00073    0.01888
 63 O     0.02620    0.00311   -0.00604
 64 O    -0.02368    0.00504   -0.00232
 65 O    -0.00013    0.07851   -0.63824
 66 O     0.00464    0.00243   -0.00102
 67 Pd    0.01530    0.02087   -0.24740
 68 Pd   -0.01720   -0.03470   -0.21076
 69 O     0.05008    0.12053    0.28770
 70 O    -0.05557    0.16460    0.26708
 71 O    -0.00768   -0.03831    0.25077
 72 N    -0.00295   -0.01898   -0.44726
 73 N    -0.11210   -0.04547   -0.06840
 74 O    -0.01248    0.04247   -0.22295
 75 O    -0.01186    0.36280    0.08569

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O      O           
           PdO                     
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd   O      O             
            Pd  PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.257239    7.756177   23.395748    ( 0.0000,  0.0000,  0.0000)
  73 N      2.947665    5.024246   23.997086    ( 0.0000,  0.0000,  0.0000)
  74 O      3.186044    4.361340   24.887525    ( 0.0000,  0.0000,  0.0000)
  75 O      3.238039    8.575459   24.193013    ( 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  16:52:51  -3.15   +inf  -352.487209    3      1      
iter:   2  16:57:36  -3.58  -2.99  -353.020837    3      1      
iter:   3  17:02:22  -3.93  -2.15  -352.486830    3      1      
iter:   4  17:07:05  -4.43  -3.18  -352.473708    3      1      
iter:   5  17:11:47  -5.03  -3.65  -352.473186    2      1      
iter:   6  17:16:29  -5.35  -3.81  -352.474649    2      1      
iter:   7  17:21:13  -5.53  -3.56  -352.474206    2      1      
iter:   8  17:25:57  -5.67  -3.94  -352.474291    3      1      
iter:   9  17:30:44  -6.23  -4.05  -352.474050    2      1      
iter:  10  17:35:29  -5.78  -4.17  -352.474509    2      1      
iter:  11  17:40:14  -6.15  -4.37  -352.474054    2      1      
iter:  12  17:44:58  -6.12  -4.23  -352.474113    2      1      
iter:  13  17:49:42  -6.43  -3.82  -352.474281    2      1      
iter:  14  17:54:26  -6.67  -4.66  -352.474088    2      1      
iter:  15  17:59:10  -6.62  -4.59  -352.474177    2      1      
iter:  16  18:03:54  -6.89  -4.59  -352.474118    2      1      
iter:  17  18:08:39  -7.21  -4.84  -352.474010    2      1      
iter:  18  18:13:22  -7.65  -4.68  -352.474081    2      1      

Converged after 18 iterations.

Dipole moment: (-57.010819, -50.009974, 1.140716) |e|*Ang

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

Kinetic:        +45.177081
Potential:     -256.318573
External:        +0.000000
XC:            -162.585813
Entropy (-ST):   -2.151287
Local:          +22.328868
--------------------------
Free energy:   -353.549725
Extrapolated:  -352.474081

Fermi level: -5.90255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95773    0.14101
  0   346     -5.93045    0.12651
  0   347     -5.90439    0.11214
  0   348     -5.86933    0.09283

  1   345     -5.89608    0.21504
  1   346     -5.87552    0.19237
  1   347     -5.86590    0.18195
  1   348     -5.85126    0.16645



Forces in eV/Ang:
  0 O    -0.00005   -0.01997    0.88383
  1 Pd   -0.00101   -0.01029   -0.14995
  2 Pd   -0.00045    0.04035    0.34919
  3 O    -1.44081   -0.00046   -0.73610
  4 O     1.44076   -0.00056   -0.73611
  5 O     0.00108   -0.00211   -1.16596
  6 O     0.00080    0.00334    1.09242
  7 Pd    0.00036   -0.01773    0.28911
  8 Pd    0.00170   -0.04465    0.52713
  9 O    -1.16063   -0.00041    0.04330
 10 O     1.16014   -0.00192    0.04278
 11 O    -0.00392    0.02654   -0.36905
 12 O    -0.00497    0.19413   -0.05698
 13 Pd    0.00293   -0.18230   -0.02345
 14 Pd   -0.00056    0.09511   -0.01236
 15 O     0.03193   -0.02284    0.00037
 16 O    -0.02369   -0.02091    0.00749
 17 O     0.00204   -0.00911   -0.11207
 18 O     0.01039   -0.02882    0.00971
 19 Pd   -0.00417    0.07231   -0.20407
 20 Pd    0.00504    0.11432   -0.05823
 21 O    -0.08014   -0.27760    0.45168
 22 O     0.08335   -0.29275    0.46191
 23 O     0.00086   -0.03129    0.15753
 24 O    -0.00001   -0.00262    0.86291
 25 Pd    0.00004   -0.03512   -0.14618
 26 Pd    0.00018   -0.00198    0.34398
 27 O    -1.44887    0.01405   -0.73668
 28 O     1.44888    0.01385   -0.73689
 29 O    -0.00137   -0.03618   -1.14936
 30 O    -0.00033   -0.00023    1.15477
 31 Pd   -0.00097   -0.02651    0.24534
 32 Pd   -0.00078    0.11731    0.56185
 33 O    -1.21627   -0.01277    0.10889
 34 O     1.21752   -0.01024    0.10999
 35 O     0.00091   -0.01049   -0.36701
 36 O     0.02129   -0.15407   -0.07199
 37 Pd   -0.00544    0.06150   -0.09081
 38 Pd   -0.00015   -0.02253   -0.00699
 39 O    -0.05134   -0.01902    0.00286
 40 O     0.05180   -0.01926    0.00493
 41 O    -0.00098    0.00755   -0.30184
 42 O     0.00264    0.00042    0.01129
 43 Pd    0.00328   -0.01310   -0.10777
 44 Pd    0.01475   -0.16951    0.26967
 45 O     0.00033   -0.05464    0.02146
 46 O     0.00578   -0.07383    0.04557
 47 O     0.02401    0.02572    0.30643
 48 O    -0.00002    0.01778    0.88506
 49 Pd   -0.00021    0.05732   -0.15050
 50 Pd   -0.00045   -0.03922    0.35021
 51 O    -1.44918   -0.01312   -0.73379
 52 O     1.44923   -0.01285   -0.73375
 53 O     0.00118    0.00907   -1.19598
 54 O     0.00071   -0.00020    1.08409
 55 Pd   -0.00075    0.03330    0.26892
 56 Pd    0.00194    0.00594    0.51309
 57 O    -1.18717    0.02426    0.06159
 58 O     1.18921    0.02227    0.06290
 59 O    -0.00402    0.01251   -0.36477
 60 O    -0.00186   -0.00085    0.18472
 61 Pd   -0.00379    0.08111   -0.05076
 62 Pd   -0.00449    0.00081    0.01797
 63 O     0.02647    0.00288   -0.00585
 64 O    -0.02394    0.00487   -0.00210
 65 O    -0.00013    0.07974   -0.63263
 66 O     0.00455    0.00248   -0.00104
 67 Pd    0.01495    0.02083   -0.24914
 68 Pd   -0.01407   -0.04364   -0.21531
 69 O     0.04841    0.12511    0.28870
 70 O    -0.05322    0.16988    0.26866
 71 O    -0.00819   -0.03863    0.25257
 72 N    -0.02532   -0.10795   -0.59614
 73 N    -0.07987    0.00316   -0.11817
 74 O    -0.00865    0.00972   -0.21025
 75 O    -0.00414    0.44832    0.22438

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O      O           
           PdO                     
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   OPdO  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd PdO      O             
                PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.259892    7.749758   23.404096    ( 0.0000,  0.0000,  0.0000)
  73 N      2.952217    5.029191   23.993327    ( 0.0000,  0.0000,  0.0000)
  74 O      3.189276    4.365444   24.883407    ( 0.0000,  0.0000,  0.0000)
  75 O      3.241146    8.567330   24.201441    ( 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  18:52:32  -3.18   +inf  -352.510406    3      1      
iter:   2  18:57:16  -3.16  -2.75  -354.386863    3      1      
iter:   3  19:01:59  -3.70  -1.87  -352.535400    4      1      
iter:   4  19:06:44  -3.88  -2.67  -352.473928    3      1      
iter:   5  19:11:29  -4.63  -3.61  -352.473312    2      1      
iter:   6  19:16:14  -5.05  -3.83  -352.469603    3      1      
iter:   7  19:20:58  -5.43  -3.68  -352.469982    3      1      
iter:   8  19:25:42  -5.96  -4.19  -352.470259    2      1      
iter:   9  19:30:27  -5.73  -4.13  -352.470159    2      1      
iter:  10  19:35:11  -5.87  -4.41  -352.470121    2      1      
iter:  11  19:39:55  -6.06  -4.08  -352.470353    2      1      
iter:  12  19:44:39  -6.22  -4.15  -352.469741    2      1      
iter:  13  19:49:23  -6.41  -4.44  -352.470304    2      1      
iter:  14  19:54:08  -6.67  -4.46  -352.469949    2      1      
iter:  15  19:58:51  -7.04  -4.77  -352.470006    2      1      
iter:  16  20:03:34  -7.15  -4.75  -352.469961    2      1      
iter:  17  20:08:18  -7.73  -4.67  -352.469982    2      1      

Converged after 17 iterations.

Dipole moment: (-57.009248, -50.016307, 1.143678) |e|*Ang

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

Kinetic:        +45.226458
Potential:     -256.356784
External:        +0.000000
XC:            -162.591218
Entropy (-ST):   -2.150321
Local:          +22.326721
--------------------------
Free energy:   -353.545143
Extrapolated:  -352.469982

Fermi level: -5.89956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95486    0.14108
  0   346     -5.92735    0.12645
  0   347     -5.90163    0.11226
  0   348     -5.86644    0.09288

  1   345     -5.89308    0.21503
  1   346     -5.87263    0.19248
  1   347     -5.86309    0.18215
  1   348     -5.84841    0.16660



Forces in eV/Ang:
  0 O    -0.00005   -0.01994    0.88355
  1 Pd   -0.00103   -0.01012   -0.14898
  2 Pd   -0.00045    0.04042    0.34972
  3 O    -1.44049   -0.00044   -0.73618
  4 O     1.44044   -0.00055   -0.73618
  5 O     0.00109   -0.00210   -1.16615
  6 O     0.00080    0.00347    1.09538
  7 Pd    0.00035   -0.01779    0.29018
  8 Pd    0.00170   -0.04443    0.52846
  9 O    -1.16076   -0.00036    0.04366
 10 O     1.16027   -0.00188    0.04314
 11 O    -0.00393    0.02669   -0.36882
 12 O    -0.00500    0.19478   -0.05793
 13 Pd    0.00293   -0.18103   -0.02395
 14 Pd   -0.00053    0.09521   -0.01251
 15 O     0.03203   -0.02272    0.00050
 16 O    -0.02376   -0.02080    0.00762
 17 O     0.00201   -0.00895   -0.11201
 18 O     0.01043   -0.02880    0.00959
 19 Pd   -0.00396    0.07207   -0.20420
 20 Pd    0.00476    0.11485   -0.05744
 21 O    -0.08156   -0.28036    0.45486
 22 O     0.08478   -0.29597    0.46532
 23 O     0.00082   -0.03139    0.15791
 24 O    -0.00002   -0.00264    0.86266
 25 Pd    0.00004   -0.03504   -0.14512
 26 Pd    0.00019   -0.00197    0.34447
 27 O    -1.44858    0.01411   -0.73669
 28 O     1.44859    0.01392   -0.73690
 29 O    -0.00137   -0.03624   -1.14948
 30 O    -0.00034   -0.00024    1.15772
 31 Pd   -0.00096   -0.02639    0.24643
 32 Pd   -0.00081    0.11726    0.56303
 33 O    -1.21630   -0.01267    0.10917
 34 O     1.21755   -0.01013    0.11028
 35 O     0.00089   -0.01052   -0.36676
 36 O     0.02136   -0.15433   -0.07210
 37 Pd   -0.00555    0.06229   -0.09091
 38 Pd   -0.00011   -0.02245   -0.00716
 39 O    -0.05140   -0.01894    0.00291
 40 O     0.05186   -0.01918    0.00499
 41 O    -0.00083    0.00794   -0.30207
 42 O     0.00269    0.00042    0.01123
 43 Pd    0.00334   -0.01296   -0.10791
 44 Pd    0.01374   -0.17275    0.27511
 45 O    -0.00014   -0.05451    0.02098
 46 O     0.00645   -0.07355    0.04511
 47 O     0.02421    0.02674    0.30634
 48 O    -0.00002    0.01774    0.88480
 49 Pd   -0.00021    0.05712   -0.14953
 50 Pd   -0.00045   -0.03930    0.35066
 51 O    -1.44889   -0.01320   -0.73380
 52 O     1.44893   -0.01293   -0.73376
 53 O     0.00119    0.00902   -1.19566
 54 O     0.00073   -0.00033    1.08720
 55 Pd   -0.00074    0.03320    0.27002
 56 Pd    0.00196    0.00604    0.51374
 57 O    -1.18726    0.02411    0.06194
 58 O     1.18930    0.02212    0.06325
 59 O    -0.00401    0.01240   -0.36458
 60 O    -0.00190   -0.00053    0.18629
 61 Pd   -0.00391    0.07781   -0.05213
 62 Pd   -0.00451    0.00073    0.01757
 63 O     0.02669    0.00258   -0.00570
 64 O    -0.02413    0.00462   -0.00195
 65 O    -0.00019    0.08032   -0.62760
 66 O     0.00460    0.00254   -0.00120
 67 Pd    0.01514    0.02107   -0.24902
 68 Pd   -0.01265   -0.05204   -0.21157
 69 O     0.04632    0.13020    0.29167
 70 O    -0.05060    0.17550    0.27280
 71 O    -0.00834   -0.03910    0.25432
 72 N    -0.00722   -0.15478   -0.68656
 73 N    -0.11763    0.01120   -0.12826
 74 O    -0.00315    0.00316   -0.20814
 75 O     0.00982    0.53355    0.30232

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                     O             
                  O N              
            O     N                
                     Pd            
          O     O      O           
           PdO                     
        O     O   PdOO             
         Pd                        
            Pd  PdO                
       Pd   O O   O Pd  O          
          PdO   O                  
            O    Pd   O            
        PdO          Pd            
          OPd  Pd   O  O           
        O         Pd O             
         Pd PdO      O             
                PdO                
       Pd   O  O   OdO  O          
          Pd    O                  
             O   Pd   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      3.262662    7.744046   23.412964    ( 0.0000,  0.0000,  0.0000)
  73 N      2.955991    5.033559   23.990024    ( 0.0000,  0.0000,  0.0000)
  74 O      3.192167    4.368968   24.879294    ( 0.0000,  0.0000,  0.0000)
  75 O      3.244359    8.560297   24.210013    ( 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  20:41:17  -3.22   +inf  -352.478699    3      1      
iter:   2  20:46:01  -3.94  -3.23  -352.482098    3      1      
iter:   3  20:50:46  -4.39  -2.77  -352.482714    3      1      
iter:   4  20:55:31  -4.87  -2.91  -352.466600    3      1      
iter:   5  21:00:15  -5.35  -3.77  -352.464652    3      1      
iter:   6  21:04:58  -5.54  -3.94  -352.464795    2      1      
iter:   7  21:09:42  -5.61  -3.94  -352.465530    2      1      
iter:   8  21:14:27  -5.90  -4.20  -352.465398    2      1      
iter:   9  21:19:14  -6.19  -4.35  -352.465617    2      1      
iter:  10  21:23:58  -6.04  -4.30  -352.465323    2      1      
iter:  11  21:28:41  -6.49  -4.26  -352.465570    2      1      
iter:  12  21:33:25  -6.48  -3.94  -352.465429    2      1      
iter:  13  21:38:08  -6.62  -4.74  -352.465408    2      1      
iter:  14  21:42:51  -6.83  -4.52  -352.465269    2      1      
iter:  15  21:47:34  -7.17  -4.72  -352.465452    2      1      
iter:  16  21:52:19  -7.46  -4.91  -352.465390    2      1      

Converged after 16 iterations.

Dipole moment: (-57.007829, -50.020972, 1.148216) |e|*Ang

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

Kinetic:        +45.295646
Potential:     -256.410453
External:        +0.000000
XC:            -162.602519
Entropy (-ST):   -2.149483
Local:          +22.326678
--------------------------
Free energy:   -353.540131
Extrapolated:  -352.465390

Fermi level: -5.89572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95107    0.14110
  0   346     -5.92342    0.12641
  0   347     -5.89804    0.11240
  0   348     -5.86271    0.09294

  1   345     -5.88933    0.21513
  1   346     -5.86881    0.19251
  1   347     -5.85933    0.18223
  1   348     -5.84467    0.16670


