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

User:   hao@node047.cluster
Date:   Tue Jan 11 20:22:44 2022
Arch:   x86_64
Pid:    41467
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: 96.15 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

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    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      3.466242    6.867669   24.377590    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275687    4.653056   24.237383    ( 0.0000,  0.0000,  0.0000)
  74 O      2.987280    3.916529   25.046924    ( 0.0000,  0.0000,  0.0000)
  75 O      3.187129    7.739995   23.707495    ( 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  20:28:12  +0.97   +inf  -615.502362    4      1      
iter:   2  20:32:27  -0.01  -0.95  -533.695923    39     1      
iter:   3  20:36:42  +0.50  -1.01  -960.608910    38     1      
iter:   4  20:40:56  -0.04  -0.85  -448.364573    38     1      
iter:   5  20:45:10  -0.11  -1.11  -398.542923    38     1      
iter:   6  20:49:26  -0.56  -1.24  -384.083531    36     1      
iter:   7  20:53:42  -0.93  -1.31  -365.040382    3      1      
iter:   8  20:57:56  -1.50  -1.42  -364.625998    37     1      
iter:   9  21:02:12  -1.87  -1.42  -367.176901    4      1      
iter:  10  21:06:27  -2.00  -1.40  -358.988905    4      1      
iter:  11  21:10:43  -1.81  -1.45  -361.963131    36     1      
iter:  12  21:14:59  -1.93  -1.44  -362.298358    36     1      
iter:  13  21:19:13  -1.75  -1.47  -362.522065    3      1      
iter:  14  21:23:27  -2.02  -1.48  -355.168210    4      1      
iter:  15  21:27:43  -2.04  -1.56  -353.646045    3      1      
iter:  16  21:31:57  -2.43  -1.65  -353.803649    3      1      
iter:  17  21:36:13  -2.03  -1.61  -354.007508    37     1      
iter:  18  21:40:28  -2.40  -1.74  -352.154556    37     1      
iter:  19  21:44:43  -2.23  -1.89  -352.255753    4      1      
iter:  20  21:48:59  -2.49  -2.00  -352.962286    3      1      
iter:  21  21:53:14  -2.53  -1.93  -351.774104    4      1      
iter:  22  21:57:29  -2.74  -2.22  -351.719928    4      1      
iter:  23  22:01:43  -3.03  -2.37  -351.748503    3      1      
iter:  24  22:05:58  -3.14  -2.32  -351.606676    3      1      
iter:  25  22:10:14  -3.33  -2.55  -351.620494    3      1      
iter:  26  22:14:29  -3.48  -2.55  -351.612737    3      1      
iter:  27  22:18:44  -3.50  -2.61  -351.584839    3      1      
iter:  28  22:23:00  -3.54  -2.69  -351.583202    3      1      
iter:  29  22:27:16  -3.81  -2.93  -351.598692    3      1      
iter:  30  22:31:30  -3.96  -2.78  -351.598351    3      1      
iter:  31  22:35:44  -4.09  -2.81  -351.578247    3      1      
iter:  32  22:40:00  -4.19  -3.11  -351.577793    3      1      
iter:  33  22:44:15  -4.41  -3.10  -351.574427    2      1      
iter:  34  22:48:30  -4.79  -3.15  -351.573346    2      1      
iter:  35  22:52:45  -4.81  -3.19  -351.577062    3      1      
iter:  36  22:57:00  -5.04  -3.23  -351.573444    3      1      
iter:  37  23:01:14  -5.21  -3.23  -351.573697    3      1      
iter:  38  23:05:29  -5.31  -3.24  -351.573347    2      1      
iter:  39  23:09:44  -4.97  -3.34  -351.575994    3      1      
iter:  40  23:14:00  -5.48  -3.36  -351.575322    2      1      
iter:  41  23:18:17  -5.31  -3.52  -351.575213    3      1      
iter:  42  23:22:30  -5.19  -3.75  -351.574642    2      1      
iter:  43  23:26:45  -5.63  -3.84  -351.574970    3      1      
iter:  44  23:31:02  -5.97  -3.92  -351.574357    2      1      
iter:  45  23:35:18  -6.25  -4.11  -351.574750    2      1      
iter:  46  23:39:34  -6.22  -4.09  -351.574347    2      1      
iter:  47  23:43:49  -6.37  -4.22  -351.574229    2      1      
iter:  48  23:48:05  -6.61  -4.22  -351.574313    2      1      
iter:  49  23:52:18  -6.83  -4.31  -351.574303    1      1      
iter:  50  23:56:35  -6.98  -4.32  -351.574171    2      1      
iter:  51  00:00:50  -6.95  -4.32  -351.574370    2      1      
iter:  52  00:05:06  -7.20  -4.44  -351.574405    2      1      
iter:  53  00:09:22  -7.36  -4.34  -351.574264    2      1      
iter:  54  00:13:38  -7.43  -4.51  -351.574310    2      1      

Converged after 54 iterations.

Dipole moment: (-56.990363, -50.466871, 1.205966) |e|*Ang

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

Kinetic:        +50.376344
Potential:     -260.188901
External:        +0.000000
XC:            -162.941220
Entropy (-ST):   -2.251772
Local:          +22.305352
--------------------------
Free energy:   -352.700196
Extrapolated:  -351.574310

Fermi level: -5.84525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.89031    0.13573
  0   346     -5.87915    0.12977
  0   347     -5.84891    0.11314
  0   348     -5.80558    0.08936

  1   345     -5.84613    0.22321
  1   346     -5.82198    0.19649
  1   347     -5.80925    0.18266
  1   348     -5.78932    0.16166



Forces in eV/Ang:
  0 O    -0.00019   -0.02132    0.87379
  1 Pd   -0.00030    0.00046   -0.13294
  2 Pd   -0.00025    0.04005    0.34806
  3 O    -1.44204   -0.00049   -0.73744
  4 O     1.44210   -0.00053   -0.73736
  5 O     0.00089   -0.00454   -1.18588
  6 O     0.00053    0.00435    1.09730
  7 Pd    0.00102   -0.02068    0.28662
  8 Pd    0.00126   -0.03361    0.56519
  9 O    -1.16396    0.00159    0.04607
 10 O     1.16371    0.00009    0.04548
 11 O    -0.00391    0.02642   -0.36958
 12 O    -0.00552    0.23776   -0.12441
 13 Pd    0.00637   -0.09195   -0.08055
 14 Pd    0.00130    0.09478   -0.01393
 15 O     0.04659   -0.02273    0.00749
 16 O    -0.03836   -0.02031    0.01432
 17 O    -0.00082    0.00452   -0.10570
 18 O     0.01079   -0.03162    0.01271
 19 Pd    0.00289    0.04275   -0.24022
 20 Pd    0.00217    0.06331   -0.06325
 21 O    -0.10845   -0.32222    0.53698
 22 O     0.11995   -0.33905    0.53938
 23 O    -0.00195   -0.02214    0.17464
 24 O     0.00009   -0.00143    0.85344
 25 Pd   -0.00001   -0.03640   -0.12833
 26 Pd   -0.00011   -0.00168    0.34497
 27 O    -1.45100    0.01393   -0.73645
 28 O     1.45089    0.01393   -0.73648
 29 O    -0.00075   -0.03498   -1.16373
 30 O     0.00013   -0.00144    1.15781
 31 Pd   -0.00030   -0.02697    0.24487
 32 Pd   -0.00021    0.11238    0.58654
 33 O    -1.21733   -0.01311    0.10733
 34 O     1.21814   -0.00981    0.10869
 35 O     0.00110   -0.00931   -0.36993
 36 O     0.01775   -0.18252   -0.12260
 37 Pd   -0.00165    0.02092   -0.14451
 38 Pd   -0.00088   -0.02447   -0.00935
 39 O    -0.04758   -0.01845    0.00562
 40 O     0.04909   -0.01853    0.00903
 41 O    -0.00233   -0.00043   -0.20135
 42 O    -0.00024    0.00481    0.01269
 43 Pd   -0.01699    0.00408   -0.10603
 44 Pd   -0.00769   -0.15931   -0.10252
 45 O    -0.02657   -0.04749    0.04106
 46 O     0.03549   -0.03443    0.06866
 47 O     0.02631    0.02648    0.28378
 48 O    -0.00009    0.01763    0.87674
 49 Pd    0.00012    0.04823   -0.13343
 50 Pd   -0.00003   -0.03917    0.35155
 51 O    -1.45000   -0.01298   -0.73597
 52 O     1.44997   -0.01296   -0.73581
 53 O     0.00022    0.01034   -1.18108
 54 O    -0.00011    0.00022    1.08694
 55 Pd    0.00049    0.03614    0.26545
 56 Pd    0.00020    0.00018    0.48967
 57 O    -1.19222    0.02265    0.06457
 58 O     1.19331    0.02012    0.06606
 59 O    -0.00446    0.01193   -0.37439
 60 O     0.00096   -0.01207    0.24092
 61 Pd    0.00421    0.03088   -0.07861
 62 Pd   -0.00506    0.00189    0.00918
 63 O     0.03364    0.00327    0.00235
 64 O    -0.03135    0.00264    0.00421
 65 O     0.01206    0.04500   -0.29283
 66 O     0.00375    0.00419    0.01180
 67 Pd    0.02222    0.03228   -0.30507
 68 Pd   -0.02173   -0.08586   -1.53918
 69 O    -0.09616    0.26471    0.51474
 70 O     0.07801    0.26946    0.47888
 71 O    -0.01532   -0.02807    0.24308
 72 N     0.42772   -0.03467    1.18871
 73 N     0.06996   -0.28485   -1.35410
 74 O    -0.17044   -0.14009    0.69571
 75 O    -0.37370    0.78401   -0.42423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    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      3.472282    6.867839   24.394333    ( 0.0000,  0.0000,  0.0000)
  73 N      3.276694    4.648975   24.217582    ( 0.0000,  0.0000,  0.0000)
  74 O      2.984880    3.914750   25.056774    ( 0.0000,  0.0000,  0.0000)
  75 O      3.181830    7.750910   23.701834    ( 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  00:51:09  -2.05   +inf  -359.305888    36     1      
iter:   2  00:55:25  -1.13  -1.67  -513.695295    35     1      
iter:   3  00:59:41  -1.27  -1.04  -359.613192    4      1      
iter:   4  01:03:55  -1.95  -1.67  -359.919412    36     1      
iter:   5  01:08:11  -2.21  -1.69  -352.833330    36     1      
iter:   6  01:12:28  -2.88  -2.24  -352.299428    4      1      
iter:   7  01:16:45  -2.41  -2.32  -354.818969    37     1      
iter:   8  01:21:01  -2.60  -1.81  -351.760964    37     1      
iter:   9  01:25:16  -3.46  -2.44  -351.667452    3      1      
iter:  10  01:29:32  -3.90  -2.80  -351.644427    3      1      
iter:  11  01:33:48  -4.31  -2.71  -351.642601    3      1      
iter:  12  01:38:04  -4.48  -2.79  -351.640972    3      1      
iter:  13  01:42:19  -4.34  -2.72  -351.604278    3      1      
iter:  14  01:46:34  -4.70  -3.08  -351.616118    3      1      
iter:  15  01:50:50  -4.42  -2.97  -351.600417    2      1      
iter:  16  01:55:07  -3.98  -3.15  -351.603161    3      1      
iter:  17  01:59:23  -4.56  -2.95  -351.596280    3      1      
iter:  18  02:03:40  -4.87  -3.58  -351.594297    3      1      
iter:  19  02:07:54  -5.10  -3.48  -351.594862    3      1      
iter:  20  02:12:11  -5.26  -3.69  -351.596366    3      1      
iter:  21  02:16:26  -5.74  -3.38  -351.594928    2      1      
iter:  22  02:20:43  -5.83  -3.88  -351.595124    2      1      
iter:  23  02:25:02  -5.45  -3.89  -351.597154    2      1      
iter:  24  02:29:17  -6.03  -3.96  -351.595174    3      1      
iter:  25  02:33:35  -6.59  -4.07  -351.595808    2      1      
iter:  26  02:37:52  -6.58  -4.17  -351.595461    2      1      
iter:  27  02:42:10  -6.47  -4.16  -351.596207    2      1      
iter:  28  02:46:27  -6.77  -4.02  -351.595824    2      1      
iter:  29  02:50:44  -6.83  -4.51  -351.595683    2      1      
iter:  30  02:55:04  -7.03  -4.56  -351.595661    2      1      
iter:  31  02:59:22  -7.43  -4.75  -351.595676    2      1      

Converged after 31 iterations.

Dipole moment: (-56.987106, -50.493292, 1.091449) |e|*Ang

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

Kinetic:        +44.898135
Potential:     -255.896076
External:        +0.000000
XC:            -161.751061
Entropy (-ST):   -2.251884
Local:          +22.279268
--------------------------
Free energy:   -352.721618
Extrapolated:  -351.595676

Fermi level: -5.94097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.98461    0.13498
  0   346     -5.97362    0.12909
  0   347     -5.94341    0.11246
  0   348     -5.89956    0.08843

  1   345     -5.94123    0.22251
  1   346     -5.91734    0.19609
  1   347     -5.90432    0.18195
  1   348     -5.88682    0.16348



Forces in eV/Ang:
  0 O    -0.00020   -0.02113    0.88010
  1 Pd   -0.00030    0.00032   -0.13478
  2 Pd   -0.00025    0.04019    0.34660
  3 O    -1.44196   -0.00041   -0.73647
  4 O     1.44203   -0.00045   -0.73639
  5 O     0.00089   -0.00437   -1.18651
  6 O     0.00053    0.00446    1.09650
  7 Pd    0.00104   -0.02055    0.28707
  8 Pd    0.00122   -0.03429    0.56397
  9 O    -1.16422    0.00169    0.04651
 10 O     1.16397    0.00019    0.04592
 11 O    -0.00392    0.02655   -0.36959
 12 O    -0.00543    0.23453   -0.12341
 13 Pd    0.00676   -0.08615   -0.07615
 14 Pd    0.00129    0.09487   -0.01187
 15 O     0.04703   -0.02252    0.00780
 16 O    -0.03882   -0.02002    0.01460
 17 O    -0.00089    0.00471   -0.09926
 18 O     0.01067   -0.03153    0.00996
 19 Pd    0.00337    0.03904   -0.22924
 20 Pd    0.00200    0.06385   -0.06106
 21 O    -0.10908   -0.31872    0.52707
 22 O     0.12059   -0.33549    0.52990
 23 O    -0.00199   -0.02270    0.15678
 24 O     0.00009   -0.00157    0.85976
 25 Pd    0.00000   -0.03630   -0.13011
 26 Pd   -0.00011   -0.00174    0.34345
 27 O    -1.45097    0.01394   -0.73547
 28 O     1.45086    0.01394   -0.73552
 29 O    -0.00075   -0.03518   -1.16457
 30 O     0.00013   -0.00144    1.15701
 31 Pd   -0.00029   -0.02688    0.24513
 32 Pd   -0.00024    0.11307    0.58613
 33 O    -1.21745   -0.01314    0.10788
 34 O     1.21827   -0.00985    0.10923
 35 O     0.00112   -0.00931   -0.36989
 36 O     0.01765   -0.17954   -0.12132
 37 Pd   -0.00167    0.01934   -0.14121
 38 Pd   -0.00095   -0.02457   -0.00784
 39 O    -0.04662   -0.01851    0.00557
 40 O     0.04820   -0.01856    0.00892
 41 O    -0.00202   -0.00027   -0.18545
 42 O    -0.00025    0.00453    0.01062
 43 Pd   -0.01623    0.00599   -0.09757
 44 Pd   -0.00997   -0.15726   -0.10180
 45 O    -0.02737   -0.04994    0.02695
 46 O     0.03688   -0.03645    0.05340
 47 O     0.02520    0.02418    0.26067
 48 O    -0.00009    0.01762    0.88302
 49 Pd    0.00010    0.04827   -0.13523
 50 Pd   -0.00002   -0.03926    0.34994
 51 O    -1.44996   -0.01308   -0.73495
 52 O     1.44994   -0.01306   -0.73479
 53 O     0.00023    0.01025   -1.18266
 54 O    -0.00012    0.00012    1.08660
 55 Pd    0.00053    0.03598    0.26596
 56 Pd    0.00021    0.00041    0.49097
 57 O    -1.19256    0.02251    0.06495
 58 O     1.19364    0.01999    0.06644
 59 O    -0.00449    0.01180   -0.37415
 60 O     0.00086   -0.01190    0.23861
 61 Pd    0.00473    0.02510   -0.07670
 62 Pd   -0.00491    0.00182    0.01079
 63 O     0.03465    0.00319    0.00283
 64 O    -0.03243    0.00244    0.00467
 65 O     0.01251    0.05156   -0.26310
 66 O     0.00356    0.00425    0.00907
 67 Pd    0.02361    0.03528   -0.29377
 68 Pd   -0.02460   -0.11762   -1.50250
 69 O    -0.09437    0.26135    0.49403
 70 O     0.07493    0.26507    0.45420
 71 O    -0.01530   -0.02454    0.21634
 72 N    -0.13639    1.50422   -0.12229
 73 N    -0.40550   -1.41040    0.17853
 74 O     0.36281    1.14443   -0.74847
 75 O     0.16337   -0.88076    0.85475

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    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      3.474925    6.869412   24.404798    ( 0.0000,  0.0000,  0.0000)
  73 N      3.273280    4.634565   24.219083    ( 0.0000,  0.0000,  0.0000)
  74 O      2.986525    3.920342   25.055837    ( 0.0000,  0.0000,  0.0000)
  75 O      3.180324    7.752808   23.699908    ( 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  03:09:33  -2.84   +inf  -351.886639    4      1      
iter:   2  03:13:47  -2.97  -2.65  -353.201096    4      1      
iter:   3  03:18:02  -3.38  -1.95  -351.727460    4      1      
iter:   4  03:22:17  -3.30  -2.51  -352.305710    4      1      
iter:   5  03:26:32  -3.54  -2.10  -351.654276    3      1      
iter:   6  03:30:45  -3.88  -2.67  -351.638078    3      1      
iter:   7  03:35:00  -4.42  -2.85  -351.613304    3      1      
iter:   8  03:39:15  -4.93  -3.12  -351.612219    3      1      
iter:   9  03:43:29  -5.31  -3.42  -351.612481    3      1      
iter:  10  03:47:31  -5.53  -3.62  -351.610285    3      1      
iter:  11  03:51:43  -4.78  -3.66  -351.610009    2      1      
iter:  12  03:55:56  -4.72  -3.97  -351.609553    3      1      
iter:  13  04:00:10  -4.89  -4.01  -351.609380    2      1      
iter:  14  04:04:23  -5.45  -4.14  -351.609267    2      1      
iter:  15  04:08:37  -5.99  -4.05  -351.609224    2      1      
iter:  16  04:12:51  -6.48  -4.32  -351.609504    2      1      
iter:  17  04:17:04  -6.80  -4.38  -351.609260    2      1      
iter:  18  04:21:17  -6.96  -4.46  -351.609292    2      1      
iter:  19  04:25:31  -6.97  -4.67  -351.609402    2      1      
iter:  20  04:29:43  -7.18  -4.63  -351.609299    2      1      
iter:  21  04:33:57  -7.27  -4.59  -351.609229    2      1      
iter:  22  04:38:11  -7.63  -4.40  -351.609353    2      1      

Converged after 22 iterations.

Dipole moment: (-56.990624, -50.525191, 1.123059) |e|*Ang

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

Kinetic:        +45.619963
Potential:     -256.474093
External:        +0.000000
XC:            -161.930881
Entropy (-ST):   -2.250265
Local:          +22.300790
--------------------------
Free energy:   -352.734486
Extrapolated:  -351.609353

Fermi level: -5.91478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95804    0.13478
  0   346     -5.94755    0.12916
  0   347     -5.91722    0.11247
  0   348     -5.87374    0.08863

  1   345     -5.91477    0.22222
  1   346     -5.89083    0.19574
  1   347     -5.87804    0.18186
  1   348     -5.86112    0.16399



Forces in eV/Ang:
  0 O    -0.00020   -0.02123    0.87825
  1 Pd   -0.00030   -0.00002   -0.13463
  2 Pd   -0.00025    0.03985    0.34783
  3 O    -1.44201   -0.00053   -0.73602
  4 O     1.44208   -0.00057   -0.73593
  5 O     0.00089   -0.00429   -1.18498
  6 O     0.00052    0.00410    1.09344
  7 Pd    0.00104   -0.02070    0.28566
  8 Pd    0.00121   -0.03525    0.56316
  9 O    -1.16390    0.00156    0.04578
 10 O     1.16365    0.00006    0.04520
 11 O    -0.00390    0.02612   -0.36973
 12 O    -0.00541    0.23271   -0.12359
 13 Pd    0.00669   -0.08268   -0.07757
 14 Pd    0.00123    0.09487   -0.01352
 15 O     0.04679   -0.02255    0.00726
 16 O    -0.03861   -0.02012    0.01410
 17 O    -0.00077    0.00561   -0.10476
 18 O     0.01069   -0.03151    0.01043
 19 Pd    0.00343    0.03554   -0.22681
 20 Pd    0.00246    0.05719   -0.06133
 21 O    -0.10842   -0.31575    0.52687
 22 O     0.12009   -0.33281    0.53005
 23 O    -0.00187   -0.01898    0.16694
 24 O     0.00009   -0.00156    0.85782
 25 Pd    0.00001   -0.03648   -0.13014
 26 Pd   -0.00011   -0.00157    0.34458
 27 O    -1.45094    0.01382   -0.73523
 28 O     1.45083    0.01382   -0.73527
 29 O    -0.00073   -0.03532   -1.16288
 30 O     0.00013   -0.00128    1.15430
 31 Pd   -0.00029   -0.02699    0.24383
 32 Pd   -0.00028    0.11398    0.58501
 33 O    -1.21710   -0.01328    0.10737
 34 O     1.21793   -0.00999    0.10874
 35 O     0.00112   -0.00909   -0.37009
 36 O     0.01770   -0.17794   -0.12081
 37 Pd   -0.00166    0.01818   -0.14201
 38 Pd   -0.00096   -0.02457   -0.00944
 39 O    -0.04635   -0.01857    0.00529
 40 O     0.04798   -0.01862    0.00869
 41 O    -0.00212   -0.00148   -0.18765
 42 O    -0.00027    0.00468    0.01131
 43 Pd   -0.01634    0.00550   -0.09714
 44 Pd   -0.01035   -0.14474   -0.11799
 45 O    -0.02598   -0.04924    0.03593
 46 O     0.03562   -0.03559    0.06291
 47 O     0.02644    0.01873    0.27497
 48 O    -0.00009    0.01771    0.88124
 49 Pd    0.00010    0.04881   -0.13515
 50 Pd   -0.00002   -0.03909    0.35119
 51 O    -1.44996   -0.01284   -0.73460
 52 O     1.44993   -0.01281   -0.73443
 53 O     0.00025    0.01026   -1.18157
 54 O    -0.00013    0.00032    1.08328
 55 Pd    0.00054    0.03624    0.26455
 56 Pd    0.00019    0.00058    0.49147
 57 O    -1.19227    0.02276    0.06429
 58 O     1.19334    0.02023    0.06578
 59 O    -0.00447    0.01202   -0.37390
 60 O     0.00087   -0.01162    0.23659
 61 Pd    0.00470    0.02136   -0.07756
 62 Pd   -0.00511    0.00184    0.00839
 63 O     0.03454    0.00327    0.00257
 64 O    -0.03236    0.00261    0.00457
 65 O     0.01211    0.05466   -0.25820
 66 O     0.00361    0.00396    0.01074
 67 Pd    0.02413    0.04079   -0.29403
 68 Pd   -0.02134   -0.13620   -1.49065
 69 O    -0.09383    0.25703    0.49186
 70 O     0.07338    0.26009    0.45290
 71 O    -0.01535   -0.02389    0.21672
 72 N    -0.33209    1.94644   -0.60447
 73 N    -0.03609   -0.45201   -0.86421
 74 O     0.00838    0.22914    0.27424
 75 O     0.33848   -1.33773    1.28747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    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      3.474010    6.870150   24.409867    ( 0.0000,  0.0000,  0.0000)
  73 N      3.271084    4.623029   24.226731    ( 0.0000,  0.0000,  0.0000)
  74 O      2.985936    3.916669   25.062884    ( 0.0000,  0.0000,  0.0000)
  75 O      3.183078    7.746074   23.701250    ( 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  05:09:06  -3.04   +inf  -352.313767    4      1      
iter:   2  05:13:18  -2.02  -2.17  -375.350265    37     1      
iter:   3  05:17:31  -2.43  -1.38  -351.903522    31     1      
iter:   4  05:21:44  -3.07  -2.26  -351.736527    4      1      
iter:   5  05:25:54  -3.49  -2.55  -351.690369    3      1      
iter:   6  05:30:07  -4.22  -2.71  -351.623613    3      1      
iter:   7  05:34:19  -4.74  -3.20  -351.620992    3      1      
iter:   8  05:38:31  -4.78  -3.29  -351.618881    3      1      
iter:   9  05:42:42  -5.24  -3.60  -351.619080    2      1      
iter:  10  05:46:53  -5.28  -3.43  -351.621658    2      1      
iter:  11  05:51:03  -5.27  -3.27  -351.619008    3      1      
iter:  12  05:55:14  -5.72  -3.68  -351.617442    3      1      
iter:  13  05:59:25  -5.56  -3.86  -351.618030    3      1      
iter:  14  06:03:34  -5.61  -3.78  -351.617934    2      1      
iter:  15  06:07:45  -5.74  -4.01  -351.617178    2      1      
iter:  16  06:11:57  -6.01  -3.82  -351.617526    2      1      
iter:  17  06:16:07  -6.34  -4.08  -351.617679    2      1      
iter:  18  06:20:18  -6.58  -4.13  -351.617428    2      1      
iter:  19  06:24:28  -6.63  -4.29  -351.617408    2      1      
iter:  20  06:28:39  -6.80  -4.31  -351.617613    2      1      
iter:  21  06:32:50  -7.06  -4.63  -351.617486    2      1      
iter:  22  06:37:04  -6.98  -4.65  -351.617538    2      1      
iter:  23  06:41:16  -7.23  -4.66  -351.617863    2      1      
iter:  24  06:45:29  -7.09  -4.45  -351.617696    2      1      
iter:  25  06:49:42  -7.61  -4.50  -351.617622    2      1      

Converged after 25 iterations.

Dipole moment: (-56.991575, -50.523595, 1.152290) |e|*Ang

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

Kinetic:        +46.701718
Potential:     -257.322186
External:        +0.000000
XC:            -162.174790
Entropy (-ST):   -2.250534
Local:          +22.302903
--------------------------
Free energy:   -352.742889
Extrapolated:  -351.617622

Fermi level: -5.89006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.93304    0.13463
  0   346     -5.92301    0.12925
  0   347     -5.89257    0.11250
  0   348     -5.84931    0.08878

  1   345     -5.89007    0.22223
  1   346     -5.86608    0.19571
  1   347     -5.85348    0.18203
  1   348     -5.83676    0.16436



Forces in eV/Ang:
  0 O    -0.00020   -0.02123    0.87781
  1 Pd   -0.00029   -0.00005   -0.13353
  2 Pd   -0.00025    0.03986    0.34830
  3 O    -1.44217   -0.00061   -0.73702
  4 O     1.44223   -0.00065   -0.73693
  5 O     0.00091   -0.00429   -1.18570
  6 O     0.00054    0.00415    1.09716
  7 Pd    0.00105   -0.02082    0.28568
  8 Pd    0.00121   -0.03523    0.56360
  9 O    -1.16405    0.00144    0.04577
 10 O     1.16381   -0.00006    0.04519
 11 O    -0.00393    0.02614   -0.36956
 12 O    -0.00547    0.23285   -0.12433
 13 Pd    0.00651   -0.08194   -0.07834
 14 Pd    0.00117    0.09485   -0.01328
 15 O     0.04702   -0.02258    0.00714
 16 O    -0.03883   -0.02011    0.01398
 17 O    -0.00085    0.00573   -0.10665
 18 O     0.01075   -0.03188    0.00966
 19 Pd    0.00327    0.03538   -0.22968
 20 Pd    0.00274    0.05518   -0.06326
 21 O    -0.10757   -0.31628    0.53067
 22 O     0.11926   -0.33322    0.53397
 23 O    -0.00193   -0.01965    0.17157
 24 O     0.00009   -0.00151    0.85746
 25 Pd    0.00002   -0.03636   -0.12903
 26 Pd   -0.00012   -0.00148    0.34516
 27 O    -1.45109    0.01391   -0.73622
 28 O     1.45097    0.01391   -0.73626
 29 O    -0.00073   -0.03536   -1.16350
 30 O     0.00014   -0.00121    1.15770
 31 Pd   -0.00029   -0.02692    0.24382
 32 Pd   -0.00032    0.11431    0.58507
 33 O    -1.21719   -0.01320    0.10732
 34 O     1.21802   -0.00990    0.10868
 35 O     0.00110   -0.00901   -0.37001
 36 O     0.01776   -0.17773   -0.12122
 37 Pd   -0.00163    0.01747   -0.14276
 38 Pd   -0.00094   -0.02450   -0.00946
 39 O    -0.04627   -0.01855    0.00521
 40 O     0.04787   -0.01864    0.00857
 41 O    -0.00219   -0.00171   -0.18855
 42 O    -0.00022    0.00469    0.01079
 43 Pd   -0.01631    0.00530   -0.10167
 44 Pd   -0.01059   -0.14007   -0.12775
 45 O    -0.02633   -0.04788    0.03915
 46 O     0.03613   -0.03473    0.06552
 47 O     0.02573    0.02040    0.28156
 48 O    -0.00010    0.01766    0.88086
 49 Pd    0.00012    0.04871   -0.13397
 50 Pd   -0.00002   -0.03919    0.35175
 51 O    -1.45014   -0.01285   -0.73556
 52 O     1.45011   -0.01282   -0.73539
 53 O     0.00025    0.01030   -1.18194
 54 O    -0.00012    0.00019    1.08676
 55 Pd    0.00054    0.03630    0.26454
 56 Pd    0.00017    0.00024    0.49121
 57 O    -1.19249    0.02278    0.06431
 58 O     1.19357    0.02025    0.06578
 59 O    -0.00449    0.01192   -0.37388
 60 O     0.00092   -0.01204    0.23685
 61 Pd    0.00453    0.02118   -0.07758
 62 Pd   -0.00512    0.00179    0.00828
 63 O     0.03457    0.00327    0.00236
 64 O    -0.03239    0.00262    0.00438
 65 O     0.01245    0.05497   -0.25631
 66 O     0.00387    0.00423    0.00976
 67 Pd    0.02420    0.04206   -0.29770
 68 Pd   -0.01905   -0.13687   -1.50770
 69 O    -0.09500    0.25590    0.50094
 70 O     0.07494    0.25979    0.46280
 71 O    -0.01557   -0.02541    0.22573
 72 N    -0.23147    1.62408   -0.38724
 73 N     0.07012   -0.11104   -1.24801
 74 O    -0.13481   -0.14481    0.69507
 75 O     0.26458   -1.05652    1.11483

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   ON             
                 O                
            O     N               
                    Pd            
          OPd   O     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd        O             
            O   OPd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O   O Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        O Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                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      3.471502    6.871383   24.428468    ( 0.0000,  0.0000,  0.0000)
  73 N      3.265226    4.588492   24.246041    ( 0.0000,  0.0000,  0.0000)
  74 O      2.981750    3.898602   25.093869    ( 0.0000,  0.0000,  0.0000)
  75 O      3.192318    7.724309   23.705959    ( 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  06:58:43  -2.05   +inf  -352.675680    4      1      
iter:   2  07:02:54  -1.82  -2.11  -380.723601    34     1      
iter:   3  07:07:05  -2.26  -1.34  -352.162185    36     1      
iter:   4  07:11:16  -2.87  -2.16  -351.817584    4      1      
iter:   5  07:15:27  -3.32  -2.50  -351.786824    3      1      
iter:   6  07:19:38  -3.82  -2.55  -351.655863    3      1      
iter:   7  07:23:46  -4.23  -2.94  -351.650331    3      1      
iter:   8  07:27:57  -4.15  -3.06  -351.643949    3      1      
iter:   9  07:32:07  -4.50  -3.37  -351.644345    3      1      
iter:  10  07:36:19  -4.57  -3.16  -351.665363    3      1      
iter:  11  07:40:29  -4.42  -2.83  -351.642709    3      1      
iter:  12  07:44:40  -4.74  -3.36  -351.638614    3      1      
iter:  13  07:48:50  -4.83  -3.59  -351.640294    3      1      
iter:  14  07:53:01  -5.04  -3.52  -351.640070    3      1      
iter:  15  07:57:11  -5.11  -3.69  -351.638277    3      1      
iter:  16  08:01:21  -5.37  -3.41  -351.638555    2      1      
iter:  17  08:05:32  -5.55  -3.74  -351.639061    3      1      
iter:  18  08:09:43  -5.65  -3.77  -351.638482    3      1      
iter:  19  08:13:54  -5.82  -3.86  -351.638362    2      1      
iter:  20  08:18:04  -6.01  -3.78  -351.638811    2      1      
iter:  21  08:22:16  -6.15  -4.29  -351.638457    2      1      
iter:  22  08:26:29  -6.05  -4.27  -351.638438    2      1      
iter:  23  08:30:42  -6.47  -4.20  -351.639228    3      1      
iter:  24  08:34:54  -6.29  -4.16  -351.638930    3      1      
iter:  25  08:39:07  -6.91  -4.19  -351.638742    2      1      
iter:  26  08:43:19  -6.94  -4.52  -351.638845    2      1      
iter:  27  08:47:32  -6.76  -4.62  -351.638987    2      1      
iter:  28  08:51:45  -6.73  -4.20  -351.638775    2      1      
iter:  29  08:55:58  -7.13  -4.76  -351.639061    2      1      
iter:  30  09:00:12  -7.41  -4.65  -351.638913    2      1      

Converged after 30 iterations.

Dipole moment: (-56.991494, -50.506104, 1.191954) |e|*Ang

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

Kinetic:        +48.487979
Potential:     -258.786630
External:        +0.000000
XC:            -162.508116
Entropy (-ST):   -2.251984
Local:          +22.293845
--------------------------
Free energy:   -352.764905
Extrapolated:  -351.638913

Fermi level: -5.85580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.89786    0.13414
  0   346     -5.88913    0.12946
  0   347     -5.85853    0.11263
  0   348     -5.81591    0.08924

  1   345     -5.85577    0.22219
  1   346     -5.83179    0.19568
  1   347     -5.81952    0.18236
  1   348     -5.80408    0.16601



Forces in eV/Ang:
  0 O    -0.00020   -0.02125    0.87719
  1 Pd   -0.00026    0.00029   -0.13208
  2 Pd   -0.00026    0.03988    0.35048
  3 O    -1.44184   -0.00056   -0.73625
  4 O     1.44191   -0.00061   -0.73617
  5 O     0.00091   -0.00427   -1.18605
  6 O     0.00053    0.00421    1.09958
  7 Pd    0.00105   -0.02074    0.28776
  8 Pd    0.00122   -0.03514    0.56593
  9 O    -1.16377    0.00154    0.04672
 10 O     1.16354    0.00005    0.04611
 11 O    -0.00393    0.02623   -0.36948
 12 O    -0.00556    0.23376   -0.12462
 13 Pd    0.00594   -0.07792   -0.07947
 14 Pd    0.00099    0.09474   -0.01387
 15 O     0.04716   -0.02244    0.00809
 16 O    -0.03894   -0.01991    0.01478
 17 O    -0.00098    0.00589   -0.10628
 18 O     0.01070   -0.03208    0.01094
 19 Pd    0.00256    0.03740   -0.23922
 20 Pd    0.00348    0.05491   -0.07103
 21 O    -0.10920   -0.31713    0.53348
 22 O     0.12121   -0.33420    0.53674
 23 O    -0.00186   -0.02025    0.17238
 24 O     0.00009   -0.00147    0.85680
 25 Pd    0.00005   -0.03646   -0.12755
 26 Pd   -0.00013   -0.00151    0.34747
 27 O    -1.45081    0.01387   -0.73538
 28 O     1.45068    0.01388   -0.73542
 29 O    -0.00075   -0.03545   -1.16356
 30 O     0.00013   -0.00133    1.16007
 31 Pd   -0.00027   -0.02701    0.24599
 32 Pd   -0.00043    0.11472    0.58671
 33 O    -1.21679   -0.01325    0.10812
 34 O     1.21761   -0.00992    0.10947
 35 O     0.00108   -0.00912   -0.37023
 36 O     0.01799   -0.17870   -0.12128
 37 Pd   -0.00148    0.01470   -0.14443
 38 Pd   -0.00093   -0.02448   -0.01004
 39 O    -0.04634   -0.01853    0.00583
 40 O     0.04790   -0.01871    0.00906
 41 O    -0.00211   -0.00234   -0.18332
 42 O    -0.00000    0.00498    0.01198
 43 Pd   -0.01534    0.00536   -0.10719
 44 Pd   -0.01304   -0.13385   -0.15610
 45 O    -0.02846   -0.04563    0.03887
 46 O     0.03891   -0.03304    0.06447
 47 O     0.02376    0.02048    0.28426
 48 O    -0.00011    0.01768    0.88021
 49 Pd    0.00016    0.04843   -0.13241
 50 Pd   -0.00002   -0.03917    0.35408
 51 O    -1.44981   -0.01287   -0.73487
 52 O     1.44978   -0.01284   -0.73469
 53 O     0.00023    0.01042   -1.18111
 54 O    -0.00013    0.00025    1.08918
 55 Pd    0.00050    0.03635    0.26653
 56 Pd    0.00013   -0.00046    0.49139
 57 O    -1.19236    0.02269    0.06523
 58 O     1.19347    0.02014    0.06667
 59 O    -0.00442    0.01196   -0.37427
 60 O     0.00099   -0.01260    0.23977
 61 Pd    0.00401    0.01970   -0.07662
 62 Pd   -0.00502    0.00172    0.00763
 63 O     0.03437    0.00321    0.00358
 64 O    -0.03217    0.00264    0.00554
 65 O     0.01239    0.05627   -0.24648
 66 O     0.00353    0.00400    0.01126
 67 Pd    0.02457    0.04266   -0.31118
 68 Pd   -0.00836   -0.14010   -1.57092
 69 O    -0.09884    0.25307    0.50943
 70 O     0.07946    0.25903    0.47378
 71 O    -0.01658   -0.02725    0.23485
 72 N    -0.03937    0.81774    0.00575
 73 N     0.13511    0.09088   -1.32578
 74 O    -0.19383   -0.25619    0.85263
 75 O     0.03913   -0.33332    0.61814

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                    N             
                 O O              
            O     N               
                    Pd            
          OPd   O     O           
            O     Pd              
        OPd   O     O             
          O Pd  Pd                
       Pd   O O   OPd   O         
        O Pd        O             
            O   OPd   O           
        Pd        O Pd            
          OPd  Pd   O O           
        O   O   O Pd              
         Pd   O     O             
          O Pd  PdO               
       Pd   O O   OPd   O         
        O Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                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      3.470802    6.870858   24.451215    ( 0.0000,  0.0000,  0.0000)
  73 N      3.260106    4.554489   24.257662    ( 0.0000,  0.0000,  0.0000)
  74 O      2.976672    3.880328   25.129086    ( 0.0000,  0.0000,  0.0000)
  75 O      3.199525    7.707446   23.709861    ( 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  09:09:16  -1.97   +inf  -352.253424    4      1      
iter:   2  09:13:27  -1.97  -2.17  -372.047527    35     1      
iter:   3  09:17:38  -2.21  -1.46  -353.155199    3      1      
iter:   4  09:21:50  -2.66  -2.00  -353.040450    4      1      
iter:   5  09:26:01  -2.93  -2.01  -351.842966    4      1      
iter:   6  09:30:12  -3.62  -2.52  -351.736935    3      1      
iter:   7  09:34:23  -3.43  -2.82  -351.858035    4      1      
iter:   8  09:38:33  -3.59  -2.38  -351.672882    4      1      
iter:   9  09:42:44  -4.16  -3.28  -351.665188    3      1      
iter:  10  09:46:55  -4.67  -3.27  -351.661419    3      1      
iter:  11  09:51:06  -4.58  -3.28  -351.659918    3      1      
iter:  12  09:55:16  -4.56  -3.26  -351.668697    3      1      
iter:  13  09:59:27  -4.68  -3.02  -351.658021    2      1      
iter:  14  10:03:38  -5.18  -3.31  -351.656351    3      1      
iter:  15  10:07:48  -4.95  -3.76  -351.655990    3      1      
iter:  16  10:11:58  -5.17  -3.70  -351.653250    3      1      
iter:  17  10:16:09  -5.11  -3.47  -351.654037    3      1      
iter:  18  10:20:20  -5.44  -4.05  -351.656153    2      1      
iter:  19  10:24:30  -5.70  -3.74  -351.654300    2      1      
iter:  20  10:28:42  -5.85  -4.28  -351.653923    2      1      
iter:  21  10:32:51  -6.27  -3.76  -351.654261    2      1      
iter:  22  10:37:03  -6.59  -4.54  -351.654117    2      1      
iter:  23  10:41:17  -6.77  -4.46  -351.654553    2      1      
iter:  24  10:45:31  -7.10  -4.35  -351.654364    2      1      
iter:  25  10:49:44  -7.04  -4.65  -351.654510    2      1      
iter:  26  10:53:57  -7.61  -4.71  -351.654183    2      1      

Converged after 26 iterations.

Dipole moment: (-56.989263, -50.496626, 1.181897) |e|*Ang

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

Kinetic:        +47.365763
Potential:     -257.913742
External:        +0.000000
XC:            -162.264703
Entropy (-ST):   -2.254888
Local:          +22.285942
--------------------------
Free energy:   -352.781627
Extrapolated:  -351.654183

Fermi level: -5.86581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.90721    0.13379
  0   346     -5.89941    0.12961
  0   347     -5.86888    0.11282
  0   348     -5.82765    0.09017

  1   345     -5.86548    0.22186
  1   346     -5.84147    0.19532
  1   347     -5.82914    0.18194
  1   348     -5.81613    0.16814



Forces in eV/Ang:
  0 O    -0.00021   -0.02136    0.87681
  1 Pd   -0.00023   -0.00022   -0.13287
  2 Pd   -0.00027    0.03968    0.34849
  3 O    -1.44206   -0.00105   -0.73595
  4 O     1.44214   -0.00109   -0.73587
  5 O     0.00089   -0.00428   -1.18525
  6 O     0.00053    0.00404    1.09059
  7 Pd    0.00105   -0.02137    0.28416
  8 Pd    0.00121   -0.03563    0.56377
  9 O    -1.16377    0.00095    0.04616
 10 O     1.16355   -0.00056    0.04553
 11 O    -0.00392    0.02602   -0.36993
 12 O    -0.00557    0.23297   -0.12619
 13 Pd    0.00549   -0.07242   -0.08288
 14 Pd    0.00083    0.09463   -0.01604
 15 O     0.04801   -0.02278    0.00780
 16 O    -0.03977   -0.02024    0.01448
 17 O    -0.00076    0.00563   -0.11082
 18 O     0.01052   -0.03228    0.01228
 19 Pd    0.00261    0.03748   -0.24063
 20 Pd    0.00392    0.05614   -0.06614
 21 O    -0.10791   -0.31624    0.53906
 22 O     0.11970   -0.33396    0.54477
 23 O    -0.00167   -0.02147    0.17353
 24 O     0.00009   -0.00117    0.85662
 25 Pd    0.00009   -0.03600   -0.12848
 26 Pd   -0.00014   -0.00091    0.34588
 27 O    -1.45101    0.01419   -0.73510
 28 O     1.45087    0.01420   -0.73514
 29 O    -0.00075   -0.03543   -1.16273
 30 O     0.00014   -0.00078    1.15010
 31 Pd   -0.00025   -0.02660    0.24246
 32 Pd   -0.00054    0.11614    0.58418
 33 O    -1.21661   -0.01286    0.10754
 34 O     1.21743   -0.00950    0.10888
 35 O     0.00109   -0.00844   -0.37091
 36 O     0.01839   -0.17804   -0.12293
 37 Pd   -0.00129    0.01201   -0.14818
 38 Pd   -0.00092   -0.02409   -0.01256
 39 O    -0.04573   -0.01822    0.00605
 40 O     0.04726   -0.01844    0.00921
 41 O    -0.00178   -0.00293   -0.18240
 42 O     0.00009    0.00481    0.01369
 43 Pd   -0.01393    0.00691   -0.10567
 44 Pd   -0.01568   -0.12850   -0.18209
 45 O    -0.02639   -0.04397    0.04033
 46 O     0.03795   -0.03213    0.06548
 47 O     0.02215    0.02028    0.28244
 48 O    -0.00012    0.01754    0.88019
 49 Pd    0.00020    0.04838   -0.13289
 50 Pd   -0.00002   -0.03955    0.35258
 51 O    -1.45014   -0.01270   -0.73444
 52 O     1.45012   -0.01268   -0.73425
 53 O     0.00025    0.01048   -1.17960
 54 O    -0.00012   -0.00013    1.07877
 55 Pd    0.00048    0.03665    0.26277
 56 Pd    0.00008   -0.00168    0.48751
 57 O    -1.19255    0.02288    0.06468
 58 O     1.19370    0.02031    0.06608
 59 O    -0.00438    0.01148   -0.37476
 60 O     0.00093   -0.01328    0.23965
 61 Pd    0.00367    0.01734   -0.07818
 62 Pd   -0.00498    0.00124    0.00473
 63 O     0.03491    0.00337    0.00333
 64 O    -0.03265    0.00287    0.00537
 65 O     0.01085    0.05817   -0.23821
 66 O     0.00297    0.00401    0.01284
 67 Pd    0.02562    0.04276   -0.31897
 68 Pd   -0.00199   -0.14513   -1.62259
 69 O    -0.09685    0.24719    0.51182
 70 O     0.07836    0.25647    0.48136
 71 O    -0.01623   -0.02681    0.23869
 72 N    -0.04091    0.63667   -0.01757
 73 N    -0.00691   -0.25022   -0.65752
 74 O     0.02675    0.16835    0.23946
 75 O     0.02991   -0.25375    0.64917

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.470780    6.868857   24.475821    ( 0.0000,  0.0000,  0.0000)
  73 N      3.254131    4.517081   24.270507    ( 0.0000,  0.0000,  0.0000)
  74 O      2.973026    3.865459   25.162214    ( 0.0000,  0.0000,  0.0000)
  75 O      3.205975    7.692834   23.715118    ( 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  11:03:56  -2.05   +inf  -352.311937    3      1      
iter:   2  11:08:07  -1.88  -2.13  -383.437614    36     1      
iter:   3  11:12:19  -2.46  -1.31  -353.027287    37     1      
iter:   4  11:16:30  -2.79  -1.95  -351.909517    4      1      
iter:   5  11:20:41  -3.12  -2.37  -351.688786    3      1      
iter:   6  11:24:51  -3.74  -2.95  -351.685012    3      1      
iter:   7  11:29:01  -4.23  -3.19  -351.672408    3      1      
iter:   8  11:33:12  -4.15  -3.17  -351.667132    3      1      
iter:   9  11:37:23  -4.04  -3.41  -351.669679    3      1      
iter:  10  11:41:33  -4.47  -3.20  -351.663547    2      1      
iter:  11  11:45:45  -5.11  -3.60  -351.663397    2      1      
iter:  12  11:49:53  -5.22  -3.64  -351.663764    3      1      
iter:  13  11:54:04  -5.15  -3.69  -351.660920    3      1      
iter:  14  11:58:14  -5.43  -3.54  -351.662396    3      1      
iter:  15  12:02:26  -5.88  -3.58  -351.662766    2      1      
iter:  16  12:06:37  -6.16  -4.07  -351.662066    2      1      
iter:  17  12:10:48  -6.21  -4.05  -351.661739    2      1      
iter:  18  12:14:59  -6.48  -3.97  -351.662076    2      1      
iter:  19  12:19:12  -6.62  -4.27  -351.661880    2      1      
iter:  20  12:23:24  -7.05  -4.23  -351.661987    2      1      
iter:  21  12:27:38  -6.81  -4.11  -351.662169    2      1      
iter:  22  12:31:52  -7.01  -4.22  -351.662356    2      1      
iter:  23  12:36:06  -7.08  -4.42  -351.662234    2      1      
iter:  24  12:40:17  -6.92  -4.60  -351.662482    2      1      
iter:  25  12:44:29  -7.22  -4.78  -351.662432    2      1      
iter:  26  12:48:43  -7.24  -4.79  -351.662426    2      1      
iter:  27  12:52:55  -7.65  -4.45  -351.662412    2      1      

Converged after 27 iterations.

Dipole moment: (-56.988884, -50.501313, 1.182382) |e|*Ang

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

Kinetic:        +46.856086
Potential:     -257.563449
External:        +0.000000
XC:            -162.122311
Entropy (-ST):   -2.256272
Local:          +22.295399
--------------------------
Free energy:   -352.790548
Extrapolated:  -351.662412

Fermi level: -5.86440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.90392    0.13278
  0   346     -5.89781    0.12950
  0   347     -5.86729    0.11271
  0   348     -5.82921    0.09176

  1   345     -5.86382    0.22157
  1   346     -5.84009    0.19534
  1   347     -5.82791    0.18212
  1   348     -5.81726    0.17078



Forces in eV/Ang:
  0 O    -0.00021   -0.02129    0.87764
  1 Pd   -0.00022    0.00058   -0.13265
  2 Pd   -0.00027    0.03983    0.34938
  3 O    -1.44217   -0.00061   -0.73603
  4 O     1.44224   -0.00065   -0.73596
  5 O     0.00090   -0.00419   -1.18631
  6 O     0.00053    0.00421    1.09583
  7 Pd    0.00105   -0.02078    0.28623
  8 Pd    0.00124   -0.03568    0.56623
  9 O    -1.16399    0.00157    0.04692
 10 O     1.16378    0.00005    0.04628
 11 O    -0.00394    0.02624   -0.36946
 12 O    -0.00567    0.23297   -0.12662
 13 Pd    0.00496   -0.06625   -0.08241
 14 Pd    0.00069    0.09471   -0.01431
 15 O     0.04821   -0.02221    0.00847
 16 O    -0.03998   -0.01967    0.01512
 17 O    -0.00101    0.00625   -0.10576
 18 O     0.01049   -0.03240    0.01204
 19 Pd    0.00217    0.03701   -0.24179
 20 Pd    0.00464    0.05423   -0.06894
 21 O    -0.10946   -0.31583    0.53999
 22 O     0.12136   -0.33375    0.54577
 23 O    -0.00158   -0.02124    0.17152
 24 O     0.00009   -0.00135    0.85725
 25 Pd    0.00011   -0.03644   -0.12817
 26 Pd   -0.00014   -0.00141    0.34678
 27 O    -1.45119    0.01389   -0.73504
 28 O     1.45104    0.01391   -0.73509
 29 O    -0.00077   -0.03561   -1.16361
 30 O     0.00014   -0.00134    1.15586
 31 Pd   -0.00025   -0.02699    0.24454
 32 Pd   -0.00061    0.11601    0.58649
 33 O    -1.21674   -0.01326    0.10823
 34 O     1.21756   -0.00989    0.10956
 35 O     0.00106   -0.00900   -0.37080
 36 O     0.01851   -0.17849   -0.12367
 37 Pd   -0.00121    0.00903   -0.14813
 38 Pd   -0.00091   -0.02460   -0.01079
 39 O    -0.04540   -0.01843    0.00631
 40 O     0.04689   -0.01872    0.00938
 41 O    -0.00182   -0.00522   -0.16987
 42 O     0.00035    0.00475    0.01369
 43 Pd   -0.01312    0.00693   -0.10497
 44 Pd   -0.01683   -0.11590   -0.19958
 45 O    -0.02925   -0.04149    0.04162
 46 O     0.04113   -0.03047    0.06530
 47 O     0.02019    0.01797    0.28092
 48 O    -0.00013    0.01772    0.88074
 49 Pd    0.00023    0.04795   -0.13273
 50 Pd   -0.00002   -0.03922    0.35342
 51 O    -1.45014   -0.01288   -0.73474
 52 O     1.45012   -0.01285   -0.73454
 53 O     0.00024    0.01068   -1.17978
 54 O    -0.00012    0.00026    1.08499
 55 Pd    0.00044    0.03653    0.26488
 56 Pd    0.00005   -0.00188    0.48895
 57 O    -1.19287    0.02259    0.06540
 58 O     1.19404    0.02002    0.06677
 59 O    -0.00437    0.01185   -0.37480
 60 O     0.00103   -0.01407    0.24139
 61 Pd    0.00318    0.01511   -0.07499
 62 Pd   -0.00483    0.00145    0.00636
 63 O     0.03483    0.00317    0.00448
 64 O    -0.03259    0.00280    0.00654
 65 O     0.01128    0.05896   -0.21451
 66 O     0.00299    0.00411    0.01331
 67 Pd    0.02593    0.04478   -0.32279
 68 Pd    0.00457   -0.14948   -1.65523
 69 O    -0.09866    0.24392    0.51344
 70 O     0.08094    0.25514    0.48600
 71 O    -0.01638   -0.02647    0.23726
 72 N    -0.07072    0.69348   -0.25273
 73 N    -0.11094   -0.25147   -0.39628
 74 O     0.07779    0.27968    0.03602
 75 O     0.06749   -0.39481    0.84389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.470621    6.864123   24.497574    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247164    4.481254   24.286873    ( 0.0000,  0.0000,  0.0000)
  74 O      2.969749    3.850145   25.195140    ( 0.0000,  0.0000,  0.0000)
  75 O      3.212987    7.677826   23.724373    ( 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  13:02:01  -2.08   +inf  -351.726053    3      1      
iter:   2  13:06:12  -2.71  -2.70  -354.131535    3      1      
iter:   3  13:10:22  -3.18  -1.81  -351.689453    4      1      
iter:   4  13:14:33  -3.60  -2.85  -351.690187    3      1      
iter:   5  13:18:44  -3.90  -3.09  -351.701094    3      1      
iter:   6  13:22:55  -4.10  -2.78  -351.672021    3      1      
iter:   7  13:27:06  -3.84  -3.31  -351.667436    3      1      
iter:   8  13:31:16  -4.33  -3.63  -351.666026    3      1      
iter:   9  13:35:27  -4.81  -3.84  -351.664686    2      1      
iter:  10  13:39:37  -5.51  -3.80  -351.668059    3      1      
iter:  11  13:43:48  -5.37  -3.68  -351.667482    3      1      
iter:  12  13:48:00  -5.21  -3.36  -351.664922    3      1      
iter:  13  13:52:10  -5.26  -3.42  -351.664723    2      1      
iter:  14  13:56:20  -5.76  -4.26  -351.664224    2      1      
iter:  15  14:00:31  -6.07  -4.31  -351.664796    2      1      
iter:  16  14:04:42  -6.48  -4.41  -351.664402    2      1      
iter:  17  14:08:53  -6.73  -4.34  -351.664665    2      1      
iter:  18  14:13:03  -7.38  -4.40  -351.664663    2      1      
iter:  19  14:17:16  -7.52  -4.47  -351.664670    2      1      

Converged after 19 iterations.

Dipole moment: (-56.988341, -50.502447, 1.192982) |e|*Ang

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

Kinetic:        +46.706028
Potential:     -257.468226
External:        +0.000000
XC:            -162.069959
Entropy (-ST):   -2.258809
Local:          +22.296891
--------------------------
Free energy:   -352.794074
Extrapolated:  -351.664670

Fermi level: -5.85557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.89367    0.13202
  0   346     -5.88895    0.12949
  0   347     -5.85864    0.11282
  0   348     -5.82427    0.09386

  1   345     -5.85479    0.22136
  1   346     -5.83127    0.19536
  1   347     -5.81909    0.18213
  1   348     -5.81064    0.17313



Forces in eV/Ang:
  0 O    -0.00022   -0.02130    0.87797
  1 Pd   -0.00020    0.00148   -0.13260
  2 Pd   -0.00028    0.03982    0.34814
  3 O    -1.44164   -0.00009   -0.73637
  4 O     1.44171   -0.00013   -0.73631
  5 O     0.00090   -0.00416   -1.18696
  6 O     0.00055    0.00423    1.09640
  7 Pd    0.00104   -0.02009    0.28646
  8 Pd    0.00127   -0.03589    0.56698
  9 O    -1.16444    0.00224    0.04661
 10 O     1.16424    0.00071    0.04595
 11 O    -0.00396    0.02622   -0.36916
 12 O    -0.00579    0.23273   -0.12920
 13 Pd    0.00448   -0.06079   -0.08326
 14 Pd    0.00058    0.09459   -0.01492
 15 O     0.04844   -0.02176    0.00829
 16 O    -0.04022   -0.01926    0.01499
 17 O    -0.00101    0.00651   -0.10515
 18 O     0.01048   -0.03268    0.01157
 19 Pd    0.00200    0.03657   -0.24328
 20 Pd    0.00485    0.05230   -0.06599
 21 O    -0.11064   -0.31670    0.54369
 22 O     0.12213   -0.33451    0.55100
 23 O    -0.00126   -0.02150    0.17523
 24 O     0.00009   -0.00155    0.85719
 25 Pd    0.00012   -0.03715   -0.12812
 26 Pd   -0.00015   -0.00197    0.34546
 27 O    -1.45069    0.01337   -0.73528
 28 O     1.45054    0.01338   -0.73534
 29 O    -0.00081   -0.03568   -1.16402
 30 O     0.00016   -0.00191    1.15743
 31 Pd   -0.00024   -0.02773    0.24480
 32 Pd   -0.00066    0.11561    0.58731
 33 O    -1.21707   -0.01393    0.10779
 34 O     1.21789   -0.01055    0.10910
 35 O     0.00107   -0.00956   -0.37072
 36 O     0.01883   -0.17936   -0.12646
 37 Pd   -0.00109    0.00641   -0.14882
 38 Pd   -0.00090   -0.02522   -0.01104
 39 O    -0.04521   -0.01879    0.00621
 40 O     0.04662   -0.01914    0.00916
 41 O    -0.00165   -0.00785   -0.16758
 42 O     0.00047    0.00467    0.01338
 43 Pd   -0.01194    0.00664   -0.10620
 44 Pd   -0.01726   -0.10299   -0.22454
 45 O    -0.02983   -0.03903    0.04259
 46 O     0.04190   -0.02930    0.06610
 47 O     0.01826    0.01740    0.28301
 48 O    -0.00014    0.01800    0.88074
 49 Pd    0.00025    0.04766   -0.13288
 50 Pd   -0.00003   -0.03865    0.35206
 51 O    -1.44943   -0.01289   -0.73549
 52 O     1.44940   -0.01287   -0.73529
 53 O     0.00025    0.01092   -1.17968
 54 O    -0.00009    0.00084    1.08657
 55 Pd    0.00041    0.03665    0.26515
 56 Pd    0.00003   -0.00181    0.48857
 57 O    -1.19332    0.02253    0.06513
 58 O     1.19452    0.01995    0.06647
 59 O    -0.00438    0.01245   -0.37470
 60 O     0.00102   -0.01370    0.24061
 61 Pd    0.00273    0.01417   -0.07296
 62 Pd   -0.00475    0.00192    0.00582
 63 O     0.03485    0.00325    0.00456
 64 O    -0.03262    0.00300    0.00664
 65 O     0.01106    0.05811   -0.20748
 66 O     0.00302    0.00422    0.01303
 67 Pd    0.02585    0.04577   -0.32766
 68 Pd    0.00755   -0.14413   -1.69290
 69 O    -0.09911    0.24025    0.51998
 70 O     0.08404    0.25521    0.49687
 71 O    -0.01591   -0.02637    0.24192
 72 N    -0.09994    0.51031   -0.25525
 73 N    -0.17714   -0.27301   -0.16323
 74 O     0.06306    0.26869   -0.08181
 75 O     0.05128   -0.39474    0.87472

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.470294    6.859070   24.519235    ( 0.0000,  0.0000,  0.0000)
  73 N      3.240045    4.445567   24.303478    ( 0.0000,  0.0000,  0.0000)
  74 O      2.966283    3.834522   25.228044    ( 0.0000,  0.0000,  0.0000)
  75 O      3.219995    7.662588   23.734116    ( 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  14:38:22  -2.06   +inf  -351.706661    3      1      
iter:   2  14:42:33  -2.80  -2.81  -352.934952    3      1      
iter:   3  14:46:43  -3.29  -1.95  -351.696918    3      1      
iter:   4  14:50:54  -3.59  -2.83  -351.698389    3      1      
iter:   5  14:55:05  -3.95  -2.86  -351.673416    3      1      
iter:   6  14:59:16  -4.02  -3.30  -351.690060    3      1      
iter:   7  15:03:26  -3.92  -2.95  -351.668057    3      1      
iter:   8  15:07:35  -4.33  -3.51  -351.667451    3      1      
iter:   9  15:11:46  -5.10  -3.64  -351.666310    3      1      
iter:  10  15:15:58  -5.61  -3.79  -351.670058    3      1      
iter:  11  15:20:09  -5.46  -3.43  -351.666295    2      1      
iter:  12  15:24:20  -5.15  -3.89  -351.666527    3      1      
iter:  13  15:28:30  -5.22  -3.50  -351.665211    3      1      
iter:  14  15:32:41  -5.44  -3.72  -351.665862    3      1      
iter:  15  15:36:51  -5.79  -4.18  -351.665209    2      1      
iter:  16  15:41:02  -6.28  -4.25  -351.666358    2      1      
iter:  17  15:45:15  -6.72  -4.35  -351.665704    2      1      
iter:  18  15:49:27  -6.80  -4.50  -351.665490    2      1      
iter:  19  15:53:39  -6.95  -4.32  -351.665711    2      1      
iter:  20  15:57:52  -7.17  -4.49  -351.665880    2      1      
iter:  21  16:02:05  -7.35  -4.62  -351.665744    2      1      
iter:  22  16:06:16  -6.92  -4.75  -351.665790    2      1      
iter:  23  16:10:30  -7.19  -4.48  -351.665989    2      1      
iter:  24  16:14:42  -7.25  -4.47  -351.665815    2      1      
iter:  25  16:18:55  -7.53  -5.16  -351.665858    2      1      

Converged after 25 iterations.

Dipole moment: (-56.988575, -50.504038, 1.203000) |e|*Ang

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

Kinetic:        +46.597008
Potential:     -257.407209
External:        +0.000000
XC:            -162.018546
Entropy (-ST):   -2.261657
Local:          +22.293718
--------------------------
Free energy:   -352.796686
Extrapolated:  -351.665858

Fermi level: -5.84714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.88401    0.13137
  0   346     -5.88028    0.12935
  0   347     -5.85035    0.11289
  0   348     -5.82041    0.09635

  1   345     -5.84619    0.22117
  1   346     -5.82291    0.19543
  1   347     -5.81071    0.18218
  1   348     -5.80463    0.17569



Forces in eV/Ang:
  0 O    -0.00021   -0.02133    0.87710
  1 Pd   -0.00020    0.00086   -0.13292
  2 Pd   -0.00028    0.03981    0.34814
  3 O    -1.44189   -0.00067   -0.73647
  4 O     1.44196   -0.00070   -0.73642
  5 O     0.00088   -0.00413   -1.18732
  6 O     0.00055    0.00425    1.09653
  7 Pd    0.00103   -0.02083    0.28590
  8 Pd    0.00132   -0.03596    0.56746
  9 O    -1.16411    0.00158    0.04671
 10 O     1.16391    0.00005    0.04606
 11 O    -0.00395    0.02628   -0.36935
 12 O    -0.00576    0.23323   -0.12894
 13 Pd    0.00395   -0.05745   -0.08459
 14 Pd    0.00050    0.09460   -0.01434
 15 O     0.04921   -0.02202    0.00892
 16 O    -0.04097   -0.01955    0.01563
 17 O    -0.00102    0.00652   -0.10573
 18 O     0.01039   -0.03267    0.01185
 19 Pd    0.00122    0.03632   -0.24692
 20 Pd    0.00565    0.05238   -0.06922
 21 O    -0.11102   -0.31732    0.54601
 22 O     0.12275   -0.33525    0.55307
 23 O    -0.00125   -0.02124    0.17514
 24 O     0.00009   -0.00120    0.85676
 25 Pd    0.00013   -0.03639   -0.12848
 26 Pd   -0.00015   -0.00131    0.34601
 27 O    -1.45097    0.01394   -0.73537
 28 O     1.45082    0.01395   -0.73542
 29 O    -0.00081   -0.03559   -1.16449
 30 O     0.00016   -0.00141    1.15602
 31 Pd   -0.00024   -0.02696    0.24434
 32 Pd   -0.00068    0.11678    0.58743
 33 O    -1.21660   -0.01321    0.10783
 34 O     1.21741   -0.00982    0.10914
 35 O     0.00105   -0.00884   -0.37116
 36 O     0.01894   -0.17958   -0.12752
 37 Pd   -0.00104    0.00499   -0.15072
 38 Pd   -0.00087   -0.02470   -0.01108
 39 O    -0.04459   -0.01822    0.00669
 40 O     0.04596   -0.01861    0.00960
 41 O    -0.00179   -0.00936   -0.16285
 42 O     0.00077    0.00452    0.01377
 43 Pd   -0.01153    0.00692   -0.10706
 44 Pd   -0.01720   -0.09384   -0.23314
 45 O    -0.03101   -0.03654    0.04587
 46 O     0.04336   -0.02706    0.06912
 47 O     0.01746    0.01580    0.28306
 48 O    -0.00015    0.01773    0.88029
 49 Pd    0.00027    0.04742   -0.13276
 50 Pd   -0.00003   -0.03929    0.35267
 51 O    -1.44986   -0.01288   -0.73528
 52 O     1.44984   -0.01286   -0.73508
 53 O     0.00024    0.01096   -1.17907
 54 O    -0.00010    0.00028    1.08516
 55 Pd    0.00036    0.03669    0.26446
 56 Pd    0.00001   -0.00344    0.48704
 57 O    -1.19320    0.02248    0.06519
 58 O     1.19443    0.01991    0.06651
 59 O    -0.00437    0.01167   -0.37534
 60 O     0.00108   -0.01595    0.24321
 61 Pd    0.00219    0.01447   -0.07209
 62 Pd   -0.00464    0.00113    0.00568
 63 O     0.03497    0.00317    0.00541
 64 O    -0.03267    0.00304    0.00757
 65 O     0.01015    0.05591   -0.19507
 66 O     0.00286    0.00439    0.01369
 67 Pd    0.02551    0.04641   -0.33235
 68 Pd    0.01244   -0.13881   -1.72204
 69 O    -0.10077    0.23975    0.52354
 70 O     0.08661    0.25579    0.50447
 71 O    -0.01660   -0.02667    0.24409
 72 N    -0.11401    0.45120   -0.33378
 73 N    -0.12837   -0.25646   -0.06142
 74 O     0.12176    0.32733   -0.17681
 75 O     0.04321   -0.32634    0.91604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.469931    6.850681   24.538927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.233652    4.410736   24.322079    ( 0.0000,  0.0000,  0.0000)
  74 O      2.964064    3.819312   25.261212    ( 0.0000,  0.0000,  0.0000)
  75 O      3.227035    7.649374   23.748250    ( 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  16:28:01  -2.08   +inf  -351.750292    3      1      
iter:   2  16:32:13  -2.66  -2.65  -354.908486    3      1      
iter:   3  16:36:23  -3.14  -1.75  -351.694404    4      1      
iter:   4  16:40:33  -3.61  -2.79  -351.697907    3      1      
iter:   5  16:44:44  -3.93  -2.98  -351.711642    3      1      
iter:   6  16:48:55  -4.15  -2.76  -351.673571    3      1      
iter:   7  16:53:00  -3.85  -3.35  -351.671204    3      1      
iter:   8  16:57:04  -4.17  -3.43  -351.668537    3      1      
iter:   9  17:01:15  -4.70  -3.66  -351.667269    3      1      
iter:  10  17:05:26  -5.39  -3.83  -351.670032    3      1      
iter:  11  17:09:37  -5.31  -3.60  -351.671083    2      1      
iter:  12  17:13:47  -5.12  -3.40  -351.666089    2      1      
iter:  13  17:17:58  -5.33  -3.63  -351.666320    2      1      
iter:  14  17:22:09  -5.70  -3.95  -351.667446    2      1      
iter:  15  17:26:19  -6.13  -3.99  -351.666864    2      1      
iter:  16  17:30:27  -6.51  -4.50  -351.666941    2      1      
iter:  17  17:34:39  -6.87  -4.60  -351.667049    2      1      
iter:  18  17:38:52  -7.40  -4.63  -351.667062    2      1      

Converged after 18 iterations.

Dipole moment: (-56.987843, -50.505100, 1.214985) |e|*Ang

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

Kinetic:        +46.501876
Potential:     -257.340863
External:        +0.000000
XC:            -161.984325
Entropy (-ST):   -2.264662
Local:          +22.288580
--------------------------
Free energy:   -352.799393
Extrapolated:  -351.667062

Fermi level: -5.83730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.87280    0.13063
  0   346     -5.86981    0.12901
  0   347     -5.84061    0.11295
  0   348     -5.81511    0.09883

  1   345     -5.83625    0.22106
  1   346     -5.81326    0.19563
  1   347     -5.80086    0.18218
  1   348     -5.79683    0.17786



Forces in eV/Ang:
  0 O    -0.00021   -0.02135    0.87712
  1 Pd   -0.00019    0.00112   -0.13346
  2 Pd   -0.00029    0.03978    0.34655
  3 O    -1.44171   -0.00059   -0.73695
  4 O     1.44177   -0.00062   -0.73690
  5 O     0.00088   -0.00409   -1.18808
  6 O     0.00058    0.00424    1.09708
  7 Pd    0.00102   -0.02069    0.28588
  8 Pd    0.00136   -0.03610    0.56801
  9 O    -1.16421    0.00171    0.04659
 10 O     1.16402    0.00017    0.04592
 11 O    -0.00397    0.02623   -0.36847
 12 O    -0.00584    0.23318   -0.12983
 13 Pd    0.00356   -0.05404   -0.08407
 14 Pd    0.00042    0.09437   -0.01301
 15 O     0.04917   -0.02187    0.00915
 16 O    -0.04093   -0.01945    0.01591
 17 O    -0.00100    0.00672   -0.10330
 18 O     0.01034   -0.03274    0.01182
 19 Pd    0.00120    0.03568   -0.24748
 20 Pd    0.00561    0.05056   -0.06684
 21 O    -0.11333   -0.31960    0.54961
 22 O     0.12449   -0.33745    0.55820
 23 O    -0.00077   -0.02189    0.17821
 24 O     0.00009   -0.00121    0.85666
 25 Pd    0.00013   -0.03649   -0.12904
 26 Pd   -0.00016   -0.00139    0.34458
 27 O    -1.45079    0.01385   -0.73575
 28 O     1.45064    0.01385   -0.73581
 29 O    -0.00086   -0.03565   -1.16505
 30 O     0.00017   -0.00152    1.15642
 31 Pd   -0.00025   -0.02719    0.24434
 32 Pd   -0.00069    0.11686    0.58783
 33 O    -1.21660   -0.01336    0.10759
 34 O     1.21740   -0.00996    0.10888
 35 O     0.00106   -0.00891   -0.37054
 36 O     0.01920   -0.18024   -0.12916
 37 Pd   -0.00094    0.00337   -0.15026
 38 Pd   -0.00087   -0.02494   -0.00967
 39 O    -0.04462   -0.01831    0.00687
 40 O     0.04589   -0.01874    0.00970
 41 O    -0.00148   -0.01199   -0.16080
 42 O     0.00080    0.00446    0.01350
 43 Pd   -0.01051    0.00623   -0.10822
 44 Pd   -0.01662   -0.08164   -0.25217
 45 O    -0.03236   -0.03415    0.04559
 46 O     0.04474   -0.02588    0.06933
 47 O     0.01563    0.01583    0.28374
 48 O    -0.00015    0.01781    0.88025
 49 Pd    0.00028    0.04715   -0.13333
 50 Pd   -0.00004   -0.03917    0.35123
 51 O    -1.44964   -0.01288   -0.73589
 52 O     1.44962   -0.01285   -0.73570
 53 O     0.00025    0.01118   -1.17920
 54 O    -0.00005    0.00041    1.08557
 55 Pd    0.00032    0.03683    0.26436
 56 Pd    0.00001   -0.00396    0.48608
 57 O    -1.19337    0.02247    0.06507
 58 O     1.19462    0.01989    0.06637
 59 O    -0.00439    0.01180   -0.37475
 60 O     0.00104   -0.01600    0.24388
 61 Pd    0.00179    0.01531   -0.06908
 62 Pd   -0.00451    0.00134    0.00692
 63 O     0.03483    0.00333    0.00579
 64 O    -0.03252    0.00328    0.00791
 65 O     0.00987    0.05310   -0.18997
 66 O     0.00311    0.00444    0.01384
 67 Pd    0.02521    0.04703   -0.33527
 68 Pd    0.01120   -0.12776   -1.74625
 69 O    -0.10319    0.23894    0.53090
 70 O     0.09193    0.25884    0.51621
 71 O    -0.01561   -0.02629    0.24720
 72 N    -0.08094    0.31776   -0.31199
 73 N    -0.13842   -0.20739    0.14939
 74 O     0.12936    0.36202   -0.23419
 75 O     0.04490   -0.28323    0.86733

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.469989    6.841289   24.557977    ( 0.0000,  0.0000,  0.0000)
  73 N      3.227307    4.376847   24.342359    ( 0.0000,  0.0000,  0.0000)
  74 O      2.962309    3.805032   25.294074    ( 0.0000,  0.0000,  0.0000)
  75 O      3.234234    7.636636   23.764098    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:03:44  -2.09   +inf  -351.738286    3      1      
iter:   2  18:07:54  -2.80  -2.85  -352.716393    4      1      
iter:   3  18:12:04  -3.14  -1.99  -351.958026    4      1      
iter:   4  18:16:14  -3.57  -2.30  -351.695663    3      1      
iter:   5  18:20:24  -4.09  -2.92  -351.676843    3      1      
iter:   6  18:24:34  -4.29  -3.20  -351.687856    3      1      
iter:   7  18:28:42  -4.13  -3.13  -351.671601    3      1      
iter:   8  18:32:53  -4.17  -3.29  -351.668467    3      1      
iter:   9  18:37:04  -4.79  -3.79  -351.668784    2      1      
iter:  10  18:41:14  -4.98  -3.96  -351.669410    2      1      
iter:  11  18:45:24  -5.03  -3.71  -351.666784    2      1      
iter:  12  18:49:35  -5.22  -3.50  -351.670174    3      1      
iter:  13  18:53:46  -5.25  -3.48  -351.667885    3      1      
iter:  14  18:57:57  -5.55  -3.78  -351.668168    3      1      
iter:  15  19:02:07  -6.07  -4.17  -351.667553    2      1      
iter:  16  19:06:17  -6.56  -4.32  -351.667968    2      1      
iter:  17  19:10:28  -6.85  -4.39  -351.667894    2      1      
iter:  18  19:14:40  -6.70  -4.39  -351.667926    2      1      
iter:  19  19:18:52  -6.97  -4.17  -351.667849    2      1      
iter:  20  19:23:04  -6.96  -4.48  -351.668134    2      1      
iter:  21  19:27:16  -7.22  -4.65  -351.667887    2      1      
iter:  22  19:31:29  -7.30  -4.74  -351.668002    2      1      
iter:  23  19:35:42  -7.16  -4.70  -351.668166    2      1      
iter:  24  19:39:55  -7.30  -4.72  -351.668033    2      1      
iter:  25  19:44:07  -7.53  -4.63  -351.668011    2      1      

Converged after 25 iterations.

Dipole moment: (-56.988231, -50.507937, 1.232564) |e|*Ang

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

Kinetic:        +46.788445
Potential:     -257.594725
External:        +0.000000
XC:            -162.012889
Entropy (-ST):   -2.267564
Local:          +22.284939
--------------------------
Free energy:   -352.801793
Extrapolated:  -351.668011

Fermi level: -5.82178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.85668    0.13031
  0   346     -5.85324    0.12845
  0   347     -5.82531    0.11307
  0   348     -5.80402    0.10127

  1   345     -5.82041    0.22071
  1   346     -5.79792    0.19584
  1   347     -5.78556    0.18242
  1   348     -5.78332    0.18001



Forces in eV/Ang:
  0 O    -0.00021   -0.02140    0.87677
  1 Pd   -0.00020    0.00117   -0.13189
  2 Pd   -0.00029    0.03979    0.34873
  3 O    -1.44161   -0.00065   -0.73655
  4 O     1.44167   -0.00068   -0.73651
  5 O     0.00086   -0.00409   -1.18800
  6 O     0.00057    0.00428    1.10033
  7 Pd    0.00101   -0.02081    0.28712
  8 Pd    0.00140   -0.03609    0.56965
  9 O    -1.16425    0.00165    0.04731
 10 O     1.16404    0.00011    0.04665
 11 O    -0.00395    0.02631   -0.36885
 12 O    -0.00588    0.23373   -0.13013
 13 Pd    0.00322   -0.05187   -0.08636
 14 Pd    0.00038    0.09440   -0.01469
 15 O     0.04967   -0.02178    0.00950
 16 O    -0.04141   -0.01939    0.01626
 17 O    -0.00099    0.00655   -0.10550
 18 O     0.01031   -0.03267    0.01198
 19 Pd    0.00029    0.03558   -0.25145
 20 Pd    0.00613    0.05121   -0.07092
 21 O    -0.11422   -0.32158    0.55167
 22 O     0.12561   -0.33905    0.55947
 23 O    -0.00081   -0.02140    0.17872
 24 O     0.00010   -0.00109    0.85638
 25 Pd    0.00013   -0.03641   -0.12747
 26 Pd   -0.00016   -0.00131    0.34702
 27 O    -1.45072    0.01391   -0.73535
 28 O     1.45057    0.01391   -0.73541
 29 O    -0.00086   -0.03552   -1.16506
 30 O     0.00017   -0.00149    1.15944
 31 Pd   -0.00025   -0.02702    0.24564
 32 Pd   -0.00068    0.11708    0.58960
 33 O    -1.21655   -0.01322    0.10817
 34 O     1.21734   -0.00982    0.10944
 35 O     0.00104   -0.00877   -0.37114
 36 O     0.01925   -0.18116   -0.13058
 37 Pd   -0.00095    0.00243   -0.15253
 38 Pd   -0.00083   -0.02491   -0.01131
 39 O    -0.04432   -0.01805    0.00724
 40 O     0.04553   -0.01852    0.01001
 41 O    -0.00175   -0.01350   -0.16062
 42 O     0.00107    0.00438    0.01385
 43 Pd   -0.01034    0.00643   -0.11023
 44 Pd   -0.01557   -0.07554   -0.25591
 45 O    -0.03333   -0.03117    0.04898
 46 O     0.04554   -0.02316    0.07272
 47 O     0.01462    0.01455    0.28458
 48 O    -0.00015    0.01778    0.87996
 49 Pd    0.00029    0.04692   -0.13156
 50 Pd   -0.00005   -0.03926    0.35370
 51 O    -1.44955   -0.01288   -0.73548
 52 O     1.44953   -0.01285   -0.73528
 53 O     0.00024    0.01124   -1.17834
 54 O    -0.00006    0.00032    1.08856
 55 Pd    0.00028    0.03685    0.26559
 56 Pd    0.00001   -0.00477    0.48643
 57 O    -1.19348    0.02242    0.06576
 58 O     1.19475    0.01984    0.06706
 59 O    -0.00435    0.01158   -0.37554
 60 O     0.00110   -0.01738    0.24556
 61 Pd    0.00141    0.01672   -0.06931
 62 Pd   -0.00447    0.00101    0.00505
 63 O     0.03476    0.00322    0.00645
 64 O    -0.03239    0.00327    0.00863
 65 O     0.00939    0.04960   -0.18857
 66 O     0.00293    0.00459    0.01420
 67 Pd    0.02420    0.04672   -0.33908
 68 Pd    0.01252   -0.11638   -1.76256
 69 O    -0.10449    0.24046    0.53613
 70 O     0.09491    0.26115    0.52395
 71 O    -0.01659   -0.02689    0.25011
 72 N    -0.10186    0.24949   -0.26775
 73 N    -0.06998   -0.11881    0.04827
 74 O     0.15030    0.28479   -0.18847
 75 O     0.02218   -0.16563    0.81408

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.470103    6.828873   24.577313    ( 0.0000,  0.0000,  0.0000)
  73 N      3.221569    4.343414   24.363555    ( 0.0000,  0.0000,  0.0000)
  74 O      2.961637    3.790026   25.329140    ( 0.0000,  0.0000,  0.0000)
  75 O      3.241594    7.625885   23.783916    ( 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  19:53:09  -2.05   +inf  -351.700968    3      1      
iter:   2  19:57:20  -2.92  -2.95  -351.798813    3      1      
iter:   3  20:01:31  -3.38  -2.49  -351.787273    3      1      
iter:   4  20:05:40  -3.80  -2.45  -351.698808    3      1      
iter:   5  20:09:49  -4.09  -3.03  -351.693529    3      1      
iter:   6  20:13:59  -4.13  -2.99  -351.671965    3      1      
iter:   7  20:18:08  -3.72  -3.27  -351.669426    3      1      
iter:   8  20:22:16  -4.61  -3.65  -351.669266    2      1      
iter:   9  20:26:08  -4.98  -3.64  -351.669051    3      1      
iter:  10  20:29:58  -5.10  -3.72  -351.668682    2      1      
iter:  11  20:33:49  -5.29  -3.75  -351.670327    3      1      
iter:  12  20:37:40  -5.02  -3.66  -351.666445    3      1      
iter:  13  20:41:31  -5.39  -3.73  -351.668592    3      1      
iter:  14  20:45:22  -5.82  -4.08  -351.667990    2      1      
iter:  15  20:49:13  -6.40  -4.48  -351.668059    2      1      
iter:  16  20:53:02  -6.74  -4.48  -351.668269    2      1      
iter:  17  20:56:53  -7.04  -4.61  -351.668055    2      1      
iter:  18  21:00:43  -7.20  -4.23  -351.668170    2      1      
iter:  19  21:04:35  -7.16  -4.26  -351.668376    2      1      
iter:  20  21:08:27  -7.21  -4.48  -351.668260    2      1      
iter:  21  21:12:18  -7.21  -4.83  -351.668165    2      1      
iter:  22  21:16:09  -7.33  -4.77  -351.668289    2      1      
iter:  23  21:20:00  -7.66  -5.02  -351.668211    2      1      

Converged after 23 iterations.

Dipole moment: (-56.987622, -50.510432, 1.242458) |e|*Ang

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

Kinetic:        +46.583151
Potential:     -257.453099
External:        +0.000000
XC:            -161.946154
Entropy (-ST):   -2.270625
Local:          +22.283203
--------------------------
Free energy:   -352.803524
Extrapolated:  -351.668211

Fermi level: -5.81419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.84886    0.13018
  0   346     -5.84427    0.12769
  0   347     -5.81807    0.11327
  0   348     -5.80053    0.10353

  1   345     -5.81265    0.22051
  1   346     -5.79056    0.19609
  1   347     -5.77809    0.18254
  1   348     -5.77706    0.18143



Forces in eV/Ang:
  0 O    -0.00021   -0.02143    0.87672
  1 Pd   -0.00020    0.00129   -0.13297
  2 Pd   -0.00030    0.03977    0.34759
  3 O    -1.44198   -0.00066   -0.73669
  4 O     1.44203   -0.00069   -0.73665
  5 O     0.00083   -0.00407   -1.18807
  6 O     0.00058    0.00428    1.09578
  7 Pd    0.00100   -0.02081    0.28517
  8 Pd    0.00145   -0.03613    0.56849
  9 O    -1.16427    0.00166    0.04691
 10 O     1.16405    0.00012    0.04625
 11 O    -0.00395    0.02630   -0.36910
 12 O    -0.00583    0.23400   -0.13068
 13 Pd    0.00294   -0.04993   -0.08756
 14 Pd    0.00035    0.09434   -0.01509
 15 O     0.04981   -0.02167    0.00939
 16 O    -0.04154   -0.01933    0.01621
 17 O    -0.00091    0.00632   -0.10634
 18 O     0.01028   -0.03253    0.01266
 19 Pd   -0.00022    0.03531   -0.25184
 20 Pd    0.00629    0.05172   -0.06975
 21 O    -0.11584   -0.32414    0.55455
 22 O     0.12701   -0.34147    0.56244
 23 O    -0.00077   -0.02172    0.17950
 24 O     0.00010   -0.00101    0.85633
 25 Pd    0.00012   -0.03639   -0.12857
 26 Pd   -0.00015   -0.00131    0.34606
 27 O    -1.45110    0.01391   -0.73544
 28 O     1.45096    0.01390   -0.73550
 29 O    -0.00089   -0.03547   -1.16512
 30 O     0.00018   -0.00153    1.15472
 31 Pd   -0.00026   -0.02703    0.24375
 32 Pd   -0.00067    0.11717    0.58849
 33 O    -1.21652   -0.01320    0.10772
 34 O     1.21730   -0.00980    0.10897
 35 O     0.00105   -0.00872   -0.37153
 36 O     0.01942   -0.18197   -0.13216
 37 Pd   -0.00094    0.00150   -0.15388
 38 Pd   -0.00079   -0.02506   -0.01170
 39 O    -0.04425   -0.01799    0.00713
 40 O     0.04539   -0.01850    0.00987
 41 O    -0.00180   -0.01517   -0.16112
 42 O     0.00121    0.00422    0.01444
 43 Pd   -0.01003    0.00625   -0.11056
 44 Pd   -0.01424   -0.06910   -0.25981
 45 O    -0.03433   -0.02867    0.05107
 46 O     0.04642   -0.02138    0.07457
 47 O     0.01316    0.01392    0.28309
 48 O    -0.00015    0.01778    0.87992
 49 Pd    0.00030    0.04669   -0.13256
 50 Pd   -0.00006   -0.03925    0.35276
 51 O    -1.44991   -0.01287   -0.73566
 52 O     1.44990   -0.01284   -0.73547
 53 O     0.00024    0.01138   -1.17779
 54 O    -0.00005    0.00036    1.08380
 55 Pd    0.00025    0.03691    0.26361
 56 Pd    0.00002   -0.00538    0.48402
 57 O    -1.19354    0.02238    0.06536
 58 O     1.19483    0.01982    0.06665
 59 O    -0.00437    0.01153   -0.37592
 60 O     0.00109   -0.01813    0.24640
 61 Pd    0.00109    0.01842   -0.06851
 62 Pd   -0.00440    0.00099    0.00462
 63 O     0.03451    0.00325    0.00658
 64 O    -0.03209    0.00338    0.00881
 65 O     0.00828    0.04579   -0.18981
 66 O     0.00297    0.00468    0.01498
 67 Pd    0.02351    0.04623   -0.34058
 68 Pd    0.01031   -0.10426   -1.77091
 69 O    -0.10671    0.24236    0.54225
 70 O     0.09931    0.26531    0.53348
 71 O    -0.01652   -0.02638    0.25174
 72 N    -0.14852    0.15765   -0.26355
 73 N    -0.08931   -0.12857    0.18847
 74 O     0.14853    0.32752   -0.30652
 75 O     0.03832   -0.18600    0.83314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.469616    6.814690   24.595847    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216019    4.310688   24.385876    ( 0.0000,  0.0000,  0.0000)
  74 O      2.961686    3.775774   25.362876    ( 0.0000,  0.0000,  0.0000)
  75 O      3.249003    7.616066   23.805997    ( 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  21:55:20  -2.07   +inf  -351.938254    3      1      
iter:   2  21:59:12  -2.25  -2.35  -364.146168    37     1      
iter:   3  22:03:04  -2.73  -1.49  -351.819224    35     1      
iter:   4  22:06:57  -3.31  -2.40  -351.738523    4      1      
iter:   5  22:10:49  -3.65  -2.70  -351.723904    3      1      
iter:   6  22:14:41  -4.13  -2.75  -351.677684    3      1      
iter:   7  22:18:32  -3.92  -3.26  -351.674956    3      1      
iter:   8  22:22:24  -4.01  -3.44  -351.672589    3      1      
iter:   9  22:26:16  -4.46  -3.51  -351.672209    3      1      
iter:  10  22:30:09  -5.18  -3.86  -351.671245    2      1      
iter:  11  22:34:00  -5.64  -3.51  -351.674399    3      1      
iter:  12  22:37:52  -5.36  -3.77  -351.670556    3      1      
iter:  13  22:41:43  -5.23  -3.62  -351.672561    3      1      
iter:  14  22:45:35  -5.57  -3.76  -351.670611    3      1      
iter:  15  22:49:27  -5.94  -4.19  -351.671184    2      1      
iter:  16  22:53:19  -6.41  -4.25  -351.670837    2      1      
iter:  17  22:57:11  -6.70  -4.38  -351.670812    2      1      
iter:  18  23:01:02  -7.15  -4.48  -351.671064    2      1      
iter:  19  23:04:54  -7.12  -4.52  -351.671045    2      1      
iter:  20  23:08:48  -7.05  -4.18  -351.670929    2      1      
iter:  21  23:12:41  -7.28  -4.50  -351.671176    2      1      
iter:  22  23:16:33  -7.73  -4.73  -351.671107    2      1      

Converged after 22 iterations.

Dipole moment: (-56.986986, -50.514614, 1.257508) |e|*Ang

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

Kinetic:        +46.722145
Potential:     -257.597445
External:        +0.000000
XC:            -161.940331
Entropy (-ST):   -2.273365
Local:          +22.281207
--------------------------
Free energy:   -352.807789
Extrapolated:  -351.671107

Fermi level: -5.80128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.83568    0.13004
  0   346     -5.82966    0.12677
  0   347     -5.80524    0.11331
  0   348     -5.79087    0.10533

  1   345     -5.79948    0.22022
  1   346     -5.77799    0.19646
  1   347     -5.76614    0.18357
  1   348     -5.76468    0.18200



Forces in eV/Ang:
  0 O    -0.00021   -0.02144    0.87712
  1 Pd   -0.00020    0.00143   -0.13252
  2 Pd   -0.00030    0.03979    0.34762
  3 O    -1.44189   -0.00063   -0.73655
  4 O     1.44194   -0.00066   -0.73651
  5 O     0.00081   -0.00404   -1.18880
  6 O     0.00058    0.00429    1.09671
  7 Pd    0.00099   -0.02077    0.28577
  8 Pd    0.00149   -0.03612    0.56958
  9 O    -1.16425    0.00171    0.04723
 10 O     1.16403    0.00016    0.04656
 11 O    -0.00394    0.02634   -0.36819
 12 O    -0.00585    0.23422   -0.13089
 13 Pd    0.00270   -0.04846   -0.08725
 14 Pd    0.00032    0.09425   -0.01459
 15 O     0.04978   -0.02162    0.00956
 16 O    -0.04148   -0.01929    0.01640
 17 O    -0.00088    0.00613   -0.10424
 18 O     0.01022   -0.03247    0.01327
 19 Pd   -0.00055    0.03464   -0.25325
 20 Pd    0.00614    0.05144   -0.07030
 21 O    -0.11768   -0.32728    0.55654
 22 O     0.12862   -0.34441    0.56477
 23 O    -0.00038   -0.02174    0.18030
 24 O     0.00010   -0.00097    0.85672
 25 Pd    0.00012   -0.03641   -0.12813
 26 Pd   -0.00015   -0.00133    0.34622
 27 O    -1.45101    0.01390   -0.73525
 28 O     1.45088    0.01389   -0.73531
 29 O    -0.00092   -0.03542   -1.16585
 30 O     0.00017   -0.00157    1.15556
 31 Pd   -0.00026   -0.02708    0.24437
 32 Pd   -0.00065    0.11718    0.58975
 33 O    -1.21644   -0.01322    0.10792
 34 O     1.21720   -0.00982    0.10915
 35 O     0.00105   -0.00872   -0.37079
 36 O     0.01953   -0.18257   -0.13341
 37 Pd   -0.00090    0.00070   -0.15370
 38 Pd   -0.00077   -0.02524   -0.01114
 39 O    -0.04442   -0.01791    0.00724
 40 O     0.04547   -0.01846    0.00995
 41 O    -0.00166   -0.01677   -0.15995
 42 O     0.00125    0.00420    0.01492
 43 Pd   -0.00940    0.00570   -0.11222
 44 Pd   -0.01319   -0.06141   -0.26489
 45 O    -0.03513   -0.02665    0.05070
 46 O     0.04690   -0.01995    0.07527
 47 O     0.01202    0.01389    0.28249
 48 O    -0.00015    0.01778    0.88031
 49 Pd    0.00030    0.04648   -0.13206
 50 Pd   -0.00006   -0.03923    0.35291
 51 O    -1.44982   -0.01289   -0.73554
 52 O     1.44980   -0.01286   -0.73536
 53 O     0.00024    0.01147   -1.17803
 54 O    -0.00002    0.00038    1.08468
 55 Pd    0.00022    0.03697    0.26414
 56 Pd    0.00003   -0.00591    0.48407
 57 O    -1.19357    0.02236    0.06564
 58 O     1.19487    0.01980    0.06692
 59 O    -0.00437    0.01150   -0.37529
 60 O     0.00107   -0.01879    0.24746
 61 Pd    0.00082    0.02031   -0.06661
 62 Pd   -0.00428    0.00103    0.00500
 63 O     0.03420    0.00334    0.00690
 64 O    -0.03173    0.00351    0.00913
 65 O     0.00786    0.04190   -0.18887
 66 O     0.00315    0.00482    0.01575
 67 Pd    0.02278    0.04627   -0.34154
 68 Pd    0.00704   -0.09349   -1.77538
 69 O    -0.10991    0.24551    0.54957
 70 O     0.10472    0.27057    0.54344
 71 O    -0.01632   -0.02658    0.25245
 72 N    -0.08350    0.17269   -0.24757
 73 N    -0.08684   -0.10981    0.20166
 74 O     0.11872    0.31158   -0.31173
 75 O     0.01557   -0.13235    0.69442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.470419    6.796254   24.608620    ( 0.0000,  0.0000,  0.0000)
  73 N      3.212031    4.286854   24.408511    ( 0.0000,  0.0000,  0.0000)
  74 O      2.963695    3.765503   25.389862    ( 0.0000,  0.0000,  0.0000)
  75 O      3.254629    7.613526   23.832823    ( 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  23:35:15  -2.17   +inf  -351.876617    3      1      
iter:   2  23:39:07  -2.42  -2.48  -358.214307    37     1      
iter:   3  23:42:59  -2.82  -1.62  -351.839764    4      1      
iter:   4  23:46:51  -3.37  -2.42  -351.793662    4      1      
iter:   5  23:50:45  -3.77  -2.50  -351.708584    3      1      
iter:   6  23:54:37  -4.19  -2.93  -351.677047    3      1      
iter:   7  23:58:30  -4.46  -3.14  -351.686596    3      1      
iter:   8  00:02:21  -4.32  -3.15  -351.676034    2      1      
iter:   9  00:06:13  -4.36  -3.42  -351.675228    3      1      
iter:  10  00:10:04  -4.78  -3.92  -351.674726    2      1      
iter:  11  00:13:57  -5.14  -3.83  -351.676344    3      1      
iter:  12  00:17:49  -5.38  -3.77  -351.674656    3      1      
iter:  13  00:21:39  -5.44  -3.65  -351.674803    2      1      
iter:  14  00:25:30  -6.04  -4.31  -351.674274    2      1      
iter:  15  00:29:21  -6.35  -4.11  -351.674881    2      1      
iter:  16  00:33:12  -6.77  -4.48  -351.674473    2      1      
iter:  17  00:37:02  -6.91  -4.46  -351.674960    2      1      
iter:  18  00:40:52  -7.06  -4.41  -351.675219    2      1      
iter:  19  00:44:43  -7.09  -4.03  -351.674680    2      1      
iter:  20  00:48:34  -7.38  -4.46  -351.674921    2      1      
iter:  21  00:52:26  -7.60  -4.63  -351.674849    2      1      

Converged after 21 iterations.

Dipole moment: (-56.987762, -50.526226, 1.278633) |e|*Ang

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

Kinetic:        +46.810598
Potential:     -257.663708
External:        +0.000000
XC:            -161.968232
Entropy (-ST):   -2.275169
Local:          +22.284077
--------------------------
Free energy:   -352.812433
Extrapolated:  -351.674849

Fermi level: -5.78391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81834    0.13005
  0   346     -5.81117    0.12616
  0   347     -5.78810    0.11344
  0   348     -5.77445    0.10586

  1   345     -5.78186    0.21995
  1   346     -5.76068    0.19653
  1   347     -5.74894    0.18376
  1   348     -5.74733    0.18203



Forces in eV/Ang:
  0 O    -0.00020   -0.02147    0.87639
  1 Pd   -0.00021    0.00132   -0.13223
  2 Pd   -0.00030    0.03981    0.34852
  3 O    -1.44243   -0.00069   -0.73724
  4 O     1.44247   -0.00072   -0.73721
  5 O     0.00078   -0.00403   -1.18813
  6 O     0.00059    0.00432    1.09778
  7 Pd    0.00099   -0.02085    0.28473
  8 Pd    0.00152   -0.03617    0.56861
  9 O    -1.16439    0.00161    0.04685
 10 O     1.16416    0.00007    0.04619
 11 O    -0.00392    0.02635   -0.36930
 12 O    -0.00582    0.23441   -0.13123
 13 Pd    0.00269   -0.04832   -0.08938
 14 Pd    0.00034    0.09433   -0.01653
 15 O     0.04980   -0.02158    0.00874
 16 O    -0.04150   -0.01931    0.01568
 17 O    -0.00062    0.00604   -0.11155
 18 O     0.01019   -0.03227    0.01253
 19 Pd   -0.00078    0.03339   -0.25228
 20 Pd    0.00599    0.05178   -0.07001
 21 O    -0.11904   -0.32942    0.55944
 22 O     0.12969   -0.34624    0.56786
 23 O    -0.00014   -0.02118    0.18549
 24 O     0.00010   -0.00090    0.85603
 25 Pd    0.00012   -0.03628   -0.12785
 26 Pd   -0.00014   -0.00127    0.34727
 27 O    -1.45156    0.01397   -0.73594
 28 O     1.45144    0.01395   -0.73600
 29 O    -0.00095   -0.03538   -1.16522
 30 O     0.00017   -0.00150    1.15630
 31 Pd   -0.00027   -0.02701    0.24339
 32 Pd   -0.00064    0.11745    0.58871
 33 O    -1.21656   -0.01313    0.10752
 34 O     1.21732   -0.00974    0.10873
 35 O     0.00106   -0.00860   -0.37199
 36 O     0.01961   -0.18275   -0.13471
 37 Pd   -0.00093    0.00019   -0.15579
 38 Pd   -0.00074   -0.02540   -0.01304
 39 O    -0.04428   -0.01779    0.00664
 40 O     0.04528   -0.01834    0.00937
 41 O    -0.00184   -0.01808   -0.16767
 42 O     0.00124    0.00405    0.01438
 43 Pd   -0.00935    0.00586   -0.11264
 44 Pd   -0.01167   -0.05588   -0.26355
 45 O    -0.03609   -0.02467    0.05452
 46 O     0.04760   -0.01834    0.07976
 47 O     0.01113    0.01289    0.28617
 48 O    -0.00015    0.01775    0.87961
 49 Pd    0.00030    0.04642   -0.13170
 50 Pd   -0.00008   -0.03932    0.35394
 51 O    -1.45038   -0.01290   -0.73623
 52 O     1.45036   -0.01287   -0.73606
 53 O     0.00026    0.01156   -1.17732
 54 O     0.00000    0.00028    1.08553
 55 Pd    0.00021    0.03698    0.26307
 56 Pd    0.00005   -0.00649    0.48267
 57 O    -1.19374    0.02238    0.06527
 58 O     1.19505    0.01983    0.06655
 59 O    -0.00438    0.01137   -0.37638
 60 O     0.00105   -0.01934    0.24677
 61 Pd    0.00074    0.02268   -0.06749
 62 Pd   -0.00433    0.00097    0.00289
 63 O     0.03401    0.00331    0.00621
 64 O    -0.03151    0.00354    0.00853
 65 O     0.00738    0.03823   -0.20396
 66 O     0.00329    0.00507    0.01510
 67 Pd    0.02221    0.04593   -0.34024
 68 Pd    0.00109   -0.08871   -1.74826
 69 O    -0.11333    0.24915    0.55711
 70 O     0.10985    0.27546    0.55242
 71 O    -0.01585   -0.02588    0.25462
 72 N    -0.08595    0.22360   -0.26926
 73 N    -0.02727    0.02336   -0.16051
 74 O     0.00284    0.10791    0.05727
 75 O     0.05313   -0.27539    0.70229

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.471227    6.775812   24.624836    ( 0.0000,  0.0000,  0.0000)
  73 N      3.206995    4.257021   24.434677    ( 0.0000,  0.0000,  0.0000)
  74 O      2.965041    3.752078   25.423761    ( 0.0000,  0.0000,  0.0000)
  75 O      3.261872    7.608021   23.862248    ( 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  01:06:23  -2.02   +inf  -352.057221    3      1      
iter:   2  01:10:12  -2.09  -2.26  -369.886675    37     1      
iter:   3  01:14:03  -2.60  -1.42  -351.981625    37     1      
iter:   4  01:17:53  -3.08  -2.26  -351.775450    4      1      
iter:   5  01:21:44  -3.40  -2.59  -351.728515    3      1      
iter:   6  01:25:34  -4.01  -2.76  -351.682604    2      1      
iter:   7  01:29:24  -4.03  -3.23  -351.678857    3      1      
iter:   8  01:33:15  -4.02  -3.49  -351.677970    3      1      
iter:   9  01:37:06  -4.35  -3.53  -351.677862    3      1      
iter:  10  01:40:57  -5.00  -3.73  -351.675305    3      1      
iter:  11  01:44:49  -5.21  -3.55  -351.677876    3      1      
iter:  12  01:48:40  -5.37  -3.74  -351.677717    3      1      
iter:  13  01:52:32  -5.26  -3.66  -351.680864    3      1      
iter:  14  01:56:22  -5.25  -3.26  -351.675740    3      1      
iter:  15  02:00:12  -5.55  -4.04  -351.676237    2      1      
iter:  16  02:04:02  -5.88  -4.25  -351.676158    2      1      
iter:  17  02:07:52  -6.31  -4.27  -351.675478    2      1      
iter:  18  02:11:43  -6.70  -3.92  -351.676199    2      1      
iter:  19  02:15:34  -6.75  -4.20  -351.675926    2      1      
iter:  20  02:19:25  -7.02  -4.36  -351.676072    2      1      
iter:  21  02:23:18  -7.16  -4.66  -351.676064    2      1      
iter:  22  02:27:10  -7.03  -4.53  -351.676223    2      1      
iter:  23  02:31:03  -7.59  -4.72  -351.676022    2      1      

Converged after 23 iterations.

Dipole moment: (-56.987380, -50.536731, 1.296151) |e|*Ang

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

Kinetic:        +46.717111
Potential:     -257.596193
External:        +0.000000
XC:            -161.942678
Entropy (-ST):   -2.278095
Local:          +22.284787
--------------------------
Free energy:   -352.815069
Extrapolated:  -351.676022

Fermi level: -5.76912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.80329    0.12991
  0   346     -5.79504    0.12543
  0   347     -5.77315    0.11335
  0   348     -5.76117    0.10670

  1   345     -5.76675    0.21959
  1   346     -5.74619    0.19685
  1   347     -5.73488    0.18455
  1   348     -5.73260    0.18208



Forces in eV/Ang:
  0 O    -0.00020   -0.02147    0.87652
  1 Pd   -0.00022    0.00142   -0.13232
  2 Pd   -0.00030    0.03976    0.34755
  3 O    -1.44201   -0.00063   -0.73804
  4 O     1.44205   -0.00066   -0.73800
  5 O     0.00075   -0.00402   -1.18898
  6 O     0.00060    0.00429    1.09973
  7 Pd    0.00099   -0.02077    0.28507
  8 Pd    0.00154   -0.03626    0.56934
  9 O    -1.16461    0.00167    0.04690
 10 O     1.16437    0.00013    0.04624
 11 O    -0.00390    0.02630   -0.36828
 12 O    -0.00579    0.23427   -0.13069
 13 Pd    0.00259   -0.04760   -0.08825
 14 Pd    0.00035    0.09416   -0.01531
 15 O     0.05001   -0.02145    0.00890
 16 O    -0.04168   -0.01922    0.01589
 17 O    -0.00061    0.00580   -0.11042
 18 O     0.01011   -0.03206    0.01214
 19 Pd   -0.00107    0.03194   -0.25252
 20 Pd    0.00584    0.05190   -0.06873
 21 O    -0.11974   -0.33240    0.56126
 22 O     0.13007   -0.34904    0.56990
 23 O    -0.00004   -0.02102    0.18770
 24 O     0.00010   -0.00090    0.85610
 25 Pd    0.00011   -0.03636   -0.12794
 26 Pd   -0.00014   -0.00132    0.34637
 27 O    -1.45114    0.01388   -0.73671
 28 O     1.45104    0.01386   -0.73676
 29 O    -0.00100   -0.03534   -1.16607
 30 O     0.00017   -0.00158    1.15833
 31 Pd   -0.00027   -0.02714    0.24376
 32 Pd   -0.00061    0.11751    0.58955
 33 O    -1.21673   -0.01320    0.10747
 34 O     1.21747   -0.00982    0.10865
 35 O     0.00108   -0.00862   -0.37108
 36 O     0.01976   -0.18279   -0.13530
 37 Pd   -0.00096   -0.00053   -0.15469
 38 Pd   -0.00070   -0.02557   -0.01184
 39 O    -0.04413   -0.01777    0.00685
 40 O     0.04507   -0.01836    0.00953
 41 O    -0.00164   -0.01951   -0.16795
 42 O     0.00122    0.00385    0.01399
 43 Pd   -0.00923    0.00575   -0.11457
 44 Pd   -0.01025   -0.04923   -0.25928
 45 O    -0.03679   -0.02267    0.05599
 46 O     0.04831   -0.01669    0.08164
 47 O     0.00998    0.01285    0.28663
 48 O    -0.00015    0.01777    0.87970
 49 Pd    0.00030    0.04633   -0.13177
 50 Pd   -0.00009   -0.03921    0.35303
 51 O    -1.44994   -0.01287   -0.73709
 52 O     1.44992   -0.01284   -0.73693
 53 O     0.00027    0.01167   -1.17798
 54 O     0.00003    0.00038    1.08755
 55 Pd    0.00019    0.03706    0.26341
 56 Pd    0.00007   -0.00688    0.48267
 57 O    -1.19399    0.02240    0.06531
 58 O     1.19531    0.01986    0.06658
 59 O    -0.00440    0.01145   -0.37557
 60 O     0.00099   -0.01984    0.24764
 61 Pd    0.00064    0.02509   -0.06500
 62 Pd   -0.00427    0.00112    0.00419
 63 O     0.03399    0.00337    0.00641
 64 O    -0.03145    0.00365    0.00872
 65 O     0.00648    0.03432   -0.20696
 66 O     0.00365    0.00528    0.01463
 67 Pd    0.02163    0.04594   -0.33882
 68 Pd   -0.00419   -0.08104   -1.72996
 69 O    -0.11697    0.25359    0.56519
 70 O     0.11519    0.28150    0.56271
 71 O    -0.01532   -0.02573    0.25575
 72 N    -0.11622    0.24103   -0.29967
 73 N    -0.06277    0.01360   -0.24212
 74 O    -0.03092    0.05868    0.19511
 75 O     0.06377   -0.36394    0.67506

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.471623    6.755617   24.640468    ( 0.0000,  0.0000,  0.0000)
  73 N      3.201346    4.227226   24.460760    ( 0.0000,  0.0000,  0.0000)
  74 O      2.966105    3.738723   25.457585    ( 0.0000,  0.0000,  0.0000)
  75 O      3.269068    7.601718   23.890365    ( 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  02:55:35  -2.03   +inf  -352.015809    3      1      
iter:   2  02:59:27  -2.17  -2.32  -364.930874    37     1      
iter:   3  03:03:18  -2.61  -1.48  -351.838157    37     1      
iter:   4  03:07:09  -3.22  -2.37  -351.787466    4      1      
iter:   5  03:11:00  -3.55  -2.54  -351.732041    3      1      
iter:   6  03:14:52  -3.98  -2.78  -351.680394    3      1      
iter:   7  03:18:44  -4.12  -3.08  -351.682061    3      1      
iter:   8  03:22:34  -4.02  -3.43  -351.678046    3      1      
iter:   9  03:26:26  -4.40  -3.56  -351.677304    2      1      
iter:  10  03:30:18  -4.76  -3.74  -351.677064    2      1      
iter:  11  03:34:10  -5.15  -3.53  -351.678901    3      1      
iter:  12  03:38:03  -5.19  -3.81  -351.677028    2      1      
iter:  13  03:41:55  -5.23  -3.95  -351.674613    3      1      
iter:  14  03:45:49  -5.59  -3.68  -351.676915    3      1      
iter:  15  03:49:41  -5.97  -3.95  -351.676602    2      1      
iter:  16  03:53:33  -6.37  -4.24  -351.676235    2      1      
iter:  17  03:57:25  -6.72  -4.34  -351.676207    2      1      
iter:  18  04:01:18  -6.97  -4.33  -351.676454    2      1      
iter:  19  04:05:11  -7.03  -4.42  -351.676246    2      1      
iter:  20  04:08:56  -7.24  -4.53  -351.676684    2      1      
iter:  21  04:12:44  -6.97  -4.15  -351.676518    2      1      
iter:  22  04:16:35  -7.38  -4.60  -351.676503    2      1      
iter:  23  04:20:26  -7.26  -4.74  -351.676421    2      1      
iter:  24  04:24:16  -7.30  -4.70  -351.676768    2      1      
iter:  25  04:28:07  -7.56  -4.54  -351.676601    2      1      

Converged after 25 iterations.

Dipole moment: (-56.988021, -50.547395, 1.312344) |e|*Ang

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

Kinetic:        +46.981789
Potential:     -257.852601
External:        +0.000000
XC:            -161.952809
Entropy (-ST):   -2.280161
Local:          +22.287101
--------------------------
Free energy:   -352.816681
Extrapolated:  -351.676601

Fermi level: -5.75476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.78877    0.12983
  0   346     -5.77980    0.12495
  0   347     -5.75869    0.11329
  0   348     -5.74739    0.10702

  1   345     -5.75211    0.21928
  1   346     -5.73216    0.19722
  1   347     -5.72120    0.18528
  1   348     -5.71840    0.18227



Forces in eV/Ang:
  0 O    -0.00020   -0.02154    0.87619
  1 Pd   -0.00023    0.00151   -0.13207
  2 Pd   -0.00030    0.03974    0.34872
  3 O    -1.44173   -0.00063   -0.73726
  4 O     1.44177   -0.00066   -0.73722
  5 O     0.00073   -0.00398   -1.18919
  6 O     0.00059    0.00425    1.10167
  7 Pd    0.00098   -0.02072    0.28700
  8 Pd    0.00158   -0.03628    0.57066
  9 O    -1.16426    0.00173    0.04755
 10 O     1.16401    0.00019    0.04689
 11 O    -0.00391    0.02633   -0.36831
 12 O    -0.00580    0.23487   -0.12988
 13 Pd    0.00257   -0.04701   -0.08752
 14 Pd    0.00037    0.09409   -0.01523
 15 O     0.04989   -0.02132    0.00972
 16 O    -0.04157   -0.01912    0.01671
 17 O    -0.00066    0.00566   -0.10738
 18 O     0.01016   -0.03176    0.01219
 19 Pd   -0.00171    0.03051   -0.25248
 20 Pd    0.00584    0.05192   -0.07164
 21 O    -0.12340   -0.33653    0.56159
 22 O     0.13381   -0.35280    0.56926
 23 O    -0.00001   -0.02100    0.18618
 24 O     0.00010   -0.00085    0.85571
 25 Pd    0.00010   -0.03645   -0.12771
 26 Pd   -0.00013   -0.00136    0.34760
 27 O    -1.45084    0.01382   -0.73598
 28 O     1.45074    0.01380   -0.73604
 29 O    -0.00101   -0.03534   -1.16625
 30 O     0.00016   -0.00165    1.16038
 31 Pd   -0.00028   -0.02725    0.24575
 32 Pd   -0.00059    0.11750    0.59105
 33 O    -1.21632   -0.01327    0.10808
 34 O     1.21706   -0.00989    0.10926
 35 O     0.00107   -0.00867   -0.37128
 36 O     0.01973   -0.18348   -0.13529
 37 Pd   -0.00103   -0.00102   -0.15426
 38 Pd   -0.00068   -0.02578   -0.01160
 39 O    -0.04431   -0.01774    0.00736
 40 O     0.04521   -0.01836    0.01003
 41 O    -0.00178   -0.02015   -0.16516
 42 O     0.00132    0.00368    0.01382
 43 Pd   -0.00924    0.00571   -0.11602
 44 Pd   -0.00906   -0.04660   -0.26014
 45 O    -0.03891   -0.02101    0.05540
 46 O     0.05003   -0.01541    0.08101
 47 O     0.00889    0.01198    0.28275
 48 O    -0.00015    0.01781    0.87936
 49 Pd    0.00029    0.04627   -0.13150
 50 Pd   -0.00010   -0.03914    0.35429
 51 O    -1.44963   -0.01282   -0.73637
 52 O     1.44962   -0.01278   -0.73620
 53 O     0.00025    0.01176   -1.17783
 54 O     0.00003    0.00048    1.08942
 55 Pd    0.00017    0.03715    0.26532
 56 Pd    0.00009   -0.00725    0.48343
 57 O    -1.19364    0.02241    0.06594
 58 O     1.19497    0.01988    0.06723
 59 O    -0.00437    0.01148   -0.37592
 60 O     0.00104   -0.02070    0.24970
 61 Pd    0.00052    0.02695   -0.06295
 62 Pd   -0.00422    0.00121    0.00426
 63 O     0.03359    0.00337    0.00755
 64 O    -0.03104    0.00369    0.00988
 65 O     0.00635    0.02995   -0.20766
 66 O     0.00374    0.00538    0.01503
 67 Pd    0.02063    0.04597   -0.33947
 68 Pd   -0.00693   -0.06826   -1.72430
 69 O    -0.12081    0.25868    0.56871
 70 O     0.12051    0.28735    0.56628
 71 O    -0.01591   -0.02491    0.25291
 72 N    -0.12767    0.40143   -0.31981
 73 N     0.06075    0.17773   -0.49584
 74 O    -0.01828   -0.03612    0.34506
 75 O     0.10559   -0.44146    0.72478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    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      3.472003    6.737089   24.636387    ( 0.0000,  0.0000,  0.0000)
  73 N      3.201857    4.230276   24.473892    ( 0.0000,  0.0000,  0.0000)
  74 O      2.969746    3.736635   25.466172    ( 0.0000,  0.0000,  0.0000)
  75 O      3.271720    7.606083   23.911312    ( 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  04:40:13  -2.50   +inf  -351.740894    3      1      
iter:   2  04:44:01  -2.81  -2.62  -354.524451    4      1      
iter:   3  04:47:49  -3.19  -1.83  -351.710872    3      1      
iter:   4  04:51:39  -3.52  -2.62  -351.696815    4      1      
iter:   5  04:55:27  -4.09  -3.12  -351.683644    3      1      
iter:   6  04:59:15  -4.32  -3.44  -351.676162    3      1      
iter:   7  05:03:04  -4.74  -3.62  -351.678311    3      1      
iter:   8  05:06:52  -5.05  -3.89  -351.679234    2      1      
iter:   9  05:10:40  -5.13  -3.52  -351.677276    3      1      
iter:  10  05:14:28  -5.54  -3.76  -351.677576    2      1      
iter:  11  05:18:18  -5.92  -3.90  -351.677483    2      1      
iter:  12  05:22:07  -6.11  -3.73  -351.677780    2      1      
iter:  13  05:25:57  -5.98  -4.17  -351.676706    2      1      
iter:  14  05:29:46  -6.29  -4.12  -351.677819    2      1      
iter:  15  05:33:35  -6.74  -4.54  -351.677668    2      1      
iter:  16  05:37:25  -7.16  -4.67  -351.677660    2      1      
iter:  17  05:41:15  -7.33  -4.61  -351.677455    2      1      
iter:  18  05:45:05  -7.35  -4.18  -351.677703    2      1      
iter:  19  05:48:55  -7.59  -4.70  -351.677486    2      1      

Converged after 19 iterations.

Dipole moment: (-56.987886, -50.555360, 1.322550) |e|*Ang

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

Kinetic:        +46.994836
Potential:     -257.843486
External:        +0.000000
XC:            -161.976699
Entropy (-ST):   -2.280415
Local:          +22.288070
--------------------------
Free energy:   -352.817694
Extrapolated:  -351.677486

Fermi level: -5.74665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.78063    0.12981
  0   346     -5.77157    0.12488
  0   347     -5.75044    0.11322
  0   348     -5.73729    0.10591

  1   345     -5.74401    0.21929
  1   346     -5.72383    0.19698
  1   347     -5.71198    0.18408
  1   348     -5.71017    0.18214



Forces in eV/Ang:
  0 O    -0.00020   -0.02147    0.87495
  1 Pd   -0.00024    0.00142   -0.13235
  2 Pd   -0.00030    0.03988    0.34846
  3 O    -1.44126   -0.00060   -0.73722
  4 O     1.44129   -0.00063   -0.73718
  5 O     0.00070   -0.00394   -1.18823
  6 O     0.00059    0.00436    1.10227
  7 Pd    0.00099   -0.02071    0.28679
  8 Pd    0.00157   -0.03624    0.56942
  9 O    -1.16377    0.00168    0.04761
 10 O     1.16351    0.00014    0.04696
 11 O    -0.00386    0.02644   -0.36843
 12 O    -0.00569    0.23448   -0.12837
 13 Pd    0.00270   -0.04816   -0.08665
 14 Pd    0.00041    0.09420   -0.01500
 15 O     0.04996   -0.02132    0.01004
 16 O    -0.04160   -0.01912    0.01710
 17 O    -0.00050    0.00531   -0.10873
 18 O     0.01001   -0.03173    0.01234
 19 Pd   -0.00152    0.02952   -0.25043
 20 Pd    0.00559    0.05263   -0.06944
 21 O    -0.12326   -0.33719    0.56079
 22 O     0.13346   -0.35367    0.56875
 23 O     0.00023   -0.02057    0.18696
 24 O     0.00010   -0.00087    0.85454
 25 Pd    0.00010   -0.03632   -0.12796
 26 Pd   -0.00012   -0.00140    0.34741
 27 O    -1.45040    0.01391   -0.73590
 28 O     1.45030    0.01388   -0.73595
 29 O    -0.00104   -0.03536   -1.16531
 30 O     0.00014   -0.00168    1.16072
 31 Pd   -0.00027   -0.02712    0.24548
 32 Pd   -0.00059    0.11766    0.58969
 33 O    -1.21589   -0.01313    0.10820
 34 O     1.21662   -0.00976    0.10936
 35 O     0.00111   -0.00866   -0.37134
 36 O     0.01984   -0.18312   -0.13408
 37 Pd   -0.00105   -0.00106   -0.15367
 38 Pd   -0.00067   -0.02584   -0.01162
 39 O    -0.04413   -0.01764    0.00777
 40 O     0.04501   -0.01826    0.01048
 41 O    -0.00155   -0.01990   -0.16704
 42 O     0.00111    0.00392    0.01421
 43 Pd   -0.00935    0.00593   -0.11496
 44 Pd   -0.00903   -0.04535   -0.25297
 45 O    -0.03844   -0.02093    0.05692
 46 O     0.04948   -0.01526    0.08383
 47 O     0.00922    0.01249    0.28343
 48 O    -0.00014    0.01776    0.87806
 49 Pd    0.00028    0.04623   -0.13172
 50 Pd   -0.00010   -0.03925    0.35397
 51 O    -1.44919   -0.01293   -0.73626
 52 O     1.44918   -0.01289   -0.73610
 53 O     0.00028    0.01179   -1.17713
 54 O     0.00005    0.00040    1.09017
 55 Pd    0.00019    0.03700    0.26511
 56 Pd    0.00012   -0.00752    0.48252
 57 O    -1.19319    0.02235    0.06599
 58 O     1.19451    0.01983    0.06729
 59 O    -0.00437    0.01135   -0.37583
 60 O     0.00093   -0.02079    0.24977
 61 Pd    0.00061    0.02885   -0.06198
 62 Pd   -0.00426    0.00116    0.00448
 63 O     0.03349    0.00332    0.00781
 64 O    -0.03090    0.00365    0.01022
 65 O     0.00540    0.02778   -0.21642
 66 O     0.00376    0.00549    0.01502
 67 Pd    0.02100    0.04572   -0.33525
 68 Pd   -0.01253   -0.07024   -1.68072
 69 O    -0.12472    0.26264    0.57531
 70 O     0.12467    0.29163    0.57305
 71 O    -0.01527   -0.02525    0.25080
 72 N    -0.07328    0.47878   -0.32771
 73 N     0.04538    0.19665   -0.79974
 74 O    -0.08783   -0.14824    0.56951
 75 O     0.09243   -0.52807    0.66273

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    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      3.473373    6.702842   24.615765    ( 0.0000,  0.0000,  0.0000)
  73 N      3.205940    4.257575   24.486031    ( 0.0000,  0.0000,  0.0000)
  74 O      2.976001    3.737372   25.469636    ( 0.0000,  0.0000,  0.0000)
  75 O      3.273992    7.617772   23.941504    ( 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  06:33:35  -1.93   +inf  -352.177734    4      1      
iter:   2  06:37:23  -1.96  -2.16  -372.570190    37     1      
iter:   3  06:41:12  -2.27  -1.46  -352.807168    4      1      
iter:   4  06:45:01  -2.76  -2.18  -352.757854    37     1      
iter:   5  06:48:48  -3.07  -2.07  -351.856826    4      1      
iter:   6  06:52:36  -3.41  -2.60  -351.681604    3      1      
iter:   7  06:56:25  -3.90  -2.85  -351.670213    3      1      
iter:   8  07:00:13  -4.33  -2.91  -351.675247    3      1      
iter:   9  07:04:01  -4.74  -3.25  -351.669368    2      1      
iter:  10  07:07:34  -5.05  -3.57  -351.670479    3      1      
iter:  11  07:11:07  -4.94  -3.31  -351.671038    3      1      
iter:  12  07:14:40  -4.83  -3.45  -351.665594    3      1      
iter:  13  07:18:13  -5.06  -3.39  -351.669027    3      1      
iter:  14  07:21:45  -5.39  -3.49  -351.667482    2      1      
iter:  15  07:25:16  -5.80  -3.81  -351.667538    2      1      
iter:  16  07:28:48  -6.00  -4.05  -351.667000    2      1      
iter:  17  07:32:21  -6.09  -4.04  -351.667472    2      1      
iter:  18  07:35:53  -6.28  -4.19  -351.667022    2      1      
iter:  19  07:39:25  -6.71  -4.30  -351.667833    2      1      
iter:  20  07:42:57  -6.74  -4.34  -351.667159    2      1      
iter:  21  07:46:30  -6.59  -4.05  -351.667805    2      1      
iter:  22  07:50:02  -6.91  -4.29  -351.667073    2      1      
iter:  23  07:53:34  -7.23  -4.38  -351.667401    2      1      
iter:  24  07:57:06  -7.21  -4.41  -351.667420    2      1      
iter:  25  08:00:38  -7.20  -4.47  -351.667275    2      1      
iter:  26  08:04:10  -7.15  -4.37  -351.667324    2      1      
iter:  27  08:07:42  -7.61  -4.72  -351.667505    2      1      

Converged after 27 iterations.

Dipole moment: (-56.986797, -50.564398, 1.300217) |e|*Ang

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

Kinetic:        +46.027386
Potential:     -257.083446
External:        +0.000000
XC:            -161.763795
Entropy (-ST):   -2.280898
Local:          +22.292799
--------------------------
Free energy:   -352.807954
Extrapolated:  -351.667505

Fermi level: -5.76557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.79938    0.12972
  0   346     -5.79030    0.12478
  0   347     -5.76913    0.11309
  0   348     -5.75113    0.10310

  1   345     -5.76347    0.21989
  1   346     -5.74287    0.19710
  1   347     -5.72918    0.18223
  1   348     -5.72708    0.17998



Forces in eV/Ang:
  0 O    -0.00019   -0.02149    0.87582
  1 Pd   -0.00025    0.00113   -0.13359
  2 Pd   -0.00029    0.03984    0.34849
  3 O    -1.44206   -0.00065   -0.73688
  4 O     1.44209   -0.00068   -0.73684
  5 O     0.00069   -0.00391   -1.18764
  6 O     0.00057    0.00429    1.09883
  7 Pd    0.00099   -0.02066    0.28607
  8 Pd    0.00155   -0.03654    0.56855
  9 O    -1.16410    0.00160    0.04781
 10 O     1.16383    0.00007    0.04717
 11 O    -0.00385    0.02638   -0.36855
 12 O    -0.00567    0.23419   -0.12646
 13 Pd    0.00311   -0.05022   -0.08596
 14 Pd    0.00055    0.09424   -0.01468
 15 O     0.04932   -0.02121    0.00981
 16 O    -0.04094   -0.01905    0.01689
 17 O    -0.00036    0.00524   -0.10968
 18 O     0.01004   -0.03149    0.01267
 19 Pd   -0.00134    0.02767   -0.24311
 20 Pd    0.00503    0.05223   -0.06852
 21 O    -0.12574   -0.34025    0.55789
 22 O     0.13589   -0.35658    0.56520
 23 O     0.00040   -0.02176    0.18270
 24 O     0.00010   -0.00084    0.85539
 25 Pd    0.00011   -0.03638   -0.12915
 26 Pd   -0.00010   -0.00139    0.34731
 27 O    -1.45113    0.01393   -0.73569
 28 O     1.45105    0.01390   -0.73574
 29 O    -0.00103   -0.03541   -1.16446
 30 O     0.00012   -0.00161    1.15740
 31 Pd   -0.00027   -0.02716    0.24480
 32 Pd   -0.00059    0.11797    0.58840
 33 O    -1.21635   -0.01312    0.10843
 34 O     1.21708   -0.00975    0.10957
 35 O     0.00110   -0.00865   -0.37150
 36 O     0.01972   -0.18252   -0.13156
 37 Pd   -0.00118   -0.00079   -0.15308
 38 Pd   -0.00062   -0.02602   -0.01109
 39 O    -0.04432   -0.01768    0.00757
 40 O     0.04521   -0.01828    0.01031
 41 O    -0.00177   -0.01868   -0.16767
 42 O     0.00100    0.00385    0.01494
 43 Pd   -0.01015    0.00719   -0.11254
 44 Pd   -0.00858   -0.04904   -0.25041
 45 O    -0.03830   -0.02145    0.05392
 46 O     0.04914   -0.01612    0.08165
 47 O     0.00878    0.01378    0.27742
 48 O    -0.00014    0.01773    0.87888
 49 Pd    0.00026    0.04660   -0.13292
 50 Pd   -0.00012   -0.03923    0.35386
 51 O    -1.44999   -0.01290   -0.73592
 52 O     1.44998   -0.01285   -0.73576
 53 O     0.00028    0.01182   -1.17728
 54 O     0.00006    0.00039    1.08665
 55 Pd    0.00023    0.03697    0.26438
 56 Pd    0.00017   -0.00751    0.48295
 57 O    -1.19352    0.02244    0.06613
 58 O     1.19481    0.01992    0.06744
 59 O    -0.00433    0.01137   -0.37576
 60 O     0.00090   -0.02098    0.24950
 61 Pd    0.00090    0.03148   -0.06132
 62 Pd   -0.00440    0.00141    0.00545
 63 O     0.03291    0.00322    0.00771
 64 O    -0.03029    0.00361    0.01013
 65 O     0.00580    0.02257   -0.23563
 66 O     0.00348    0.00570    0.01475
 67 Pd    0.02114    0.04369   -0.32938
 68 Pd   -0.02079   -0.05831   -1.62192
 69 O    -0.12720    0.26806    0.57751
 70 O     0.12756    0.29675    0.57055
 71 O    -0.01573   -0.02303    0.24326
 72 N    -0.11450    1.04249   -0.30010
 73 N    -0.02799   -0.13379   -0.49062
 74 O     0.00812    0.11701    0.19648
 75 O     0.17689   -0.95559    0.73477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.474167    6.694337   24.591708    ( 0.0000,  0.0000,  0.0000)
  73 N      3.212085    4.296676   24.480257    ( 0.0000,  0.0000,  0.0000)
  74 O      2.978929    3.746604   25.446900    ( 0.0000,  0.0000,  0.0000)
  75 O      3.271321    7.626483   23.940408    ( 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  08:15:39  -2.17   +inf  -351.655324    3      1      
iter:   2  08:19:11  -2.87  -3.02  -352.099427    3      1      
iter:   3  08:22:43  -3.23  -2.23  -351.717559    3      1      
iter:   4  08:26:15  -3.54  -2.57  -351.665965    3      1      
iter:   5  08:29:47  -3.85  -2.89  -351.654130    3      1      
iter:   6  08:33:19  -4.09  -3.49  -351.646540    3      1      
iter:   7  08:36:51  -4.44  -3.27  -351.645065    3      1      
iter:   8  08:40:22  -4.36  -3.24  -351.648335    3      1      
iter:   9  08:43:54  -4.92  -3.68  -351.648502    2      1      
iter:  10  08:47:27  -5.15  -3.68  -351.648430    3      1      
iter:  11  08:50:59  -5.49  -3.45  -351.648239    3      1      
iter:  12  08:54:31  -5.45  -4.02  -351.649482    2      1      
iter:  13  08:58:03  -5.84  -4.05  -351.647207    3      1      
iter:  14  09:01:35  -5.83  -3.96  -351.649086    3      1      
iter:  15  09:05:07  -6.23  -4.13  -351.648384    2      1      
iter:  16  09:08:39  -6.60  -4.26  -351.648698    2      1      
iter:  17  09:12:12  -6.63  -4.13  -351.648988    2      1      
iter:  18  09:15:44  -6.64  -4.25  -351.648426    2      1      
iter:  19  09:19:16  -6.53  -4.49  -351.648639    2      1      
iter:  20  09:22:49  -7.10  -4.23  -351.648482    2      1      
iter:  21  09:26:21  -7.11  -4.53  -351.648299    2      1      
iter:  22  09:29:54  -7.71  -4.93  -351.648391    2      1      

Converged after 22 iterations.

Dipole moment: (-56.986969, -50.565593, 1.289425) |e|*Ang

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

Kinetic:        +46.002960
Potential:     -257.032460
External:        +0.000000
XC:            -161.768219
Entropy (-ST):   -2.280295
Local:          +22.289475
--------------------------
Free energy:   -352.788539
Extrapolated:  -351.648391

Fermi level: -5.77400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.80755    0.12958
  0   346     -5.79879    0.12481
  0   347     -5.77730    0.11294
  0   348     -5.75571    0.10098

  1   345     -5.77266    0.22074
  1   346     -5.75166    0.19750
  1   347     -5.73772    0.18235
  1   348     -5.73260    0.17687



Forces in eV/Ang:
  0 O    -0.00019   -0.02146    0.87581
  1 Pd   -0.00026    0.00100   -0.13265
  2 Pd   -0.00028    0.03987    0.34823
  3 O    -1.44121   -0.00065   -0.73690
  4 O     1.44124   -0.00068   -0.73685
  5 O     0.00069   -0.00388   -1.18752
  6 O     0.00057    0.00429    1.10274
  7 Pd    0.00100   -0.02062    0.28761
  8 Pd    0.00153   -0.03656    0.56914
  9 O    -1.16403    0.00156    0.04758
 10 O     1.16376    0.00004    0.04695
 11 O    -0.00385    0.02639   -0.36847
 12 O    -0.00567    0.23356   -0.12601
 13 Pd    0.00338   -0.05278   -0.08574
 14 Pd    0.00062    0.09422   -0.01475
 15 O     0.04899   -0.02124    0.00949
 16 O    -0.04060   -0.01905    0.01657
 17 O    -0.00044    0.00531   -0.10873
 18 O     0.01009   -0.03141    0.01118
 19 Pd   -0.00091    0.02705   -0.24054
 20 Pd    0.00502    0.05194   -0.06602
 21 O    -0.12577   -0.34119    0.55481
 22 O     0.13599   -0.35800    0.56161
 23 O     0.00041   -0.02149    0.18020
 24 O     0.00009   -0.00087    0.85538
 25 Pd    0.00010   -0.03642   -0.12820
 26 Pd   -0.00009   -0.00141    0.34692
 27 O    -1.45026    0.01394   -0.73576
 28 O     1.45018    0.01391   -0.73581
 29 O    -0.00104   -0.03544   -1.16418
 30 O     0.00011   -0.00158    1.16146
 31 Pd   -0.00026   -0.02715    0.24632
 32 Pd   -0.00058    0.11788    0.58872
 33 O    -1.21636   -0.01312    0.10824
 34 O     1.21708   -0.00975    0.10938
 35 O     0.00111   -0.00871   -0.37130
 36 O     0.01966   -0.18177   -0.13021
 37 Pd   -0.00121    0.00003   -0.15281
 38 Pd   -0.00064   -0.02597   -0.01119
 39 O    -0.04454   -0.01774    0.00729
 40 O     0.04544   -0.01831    0.01008
 41 O    -0.00149   -0.01721   -0.16733
 42 O     0.00081    0.00384    0.01354
 43 Pd   -0.01073    0.00758   -0.11115
 44 Pd   -0.00953   -0.05390   -0.24583
 45 O    -0.03868   -0.02305    0.05209
 46 O     0.04928   -0.01715    0.08075
 47 O     0.01031    0.01478    0.27528
 48 O    -0.00013    0.01769    0.87889
 49 Pd    0.00025    0.04680   -0.13203
 50 Pd   -0.00012   -0.03923    0.35347
 51 O    -1.44914   -0.01290   -0.73592
 52 O     1.44913   -0.01285   -0.73576
 53 O     0.00028    0.01177   -1.17781
 54 O     0.00006    0.00036    1.09076
 55 Pd    0.00027    0.03690    0.26597
 56 Pd    0.00020   -0.00721    0.48433
 57 O    -1.19344    0.02250    0.06591
 58 O     1.19471    0.01996    0.06724
 59 O    -0.00433    0.01140   -0.37561
 60 O     0.00084   -0.02052    0.24850
 61 Pd    0.00113    0.03282   -0.06218
 62 Pd   -0.00444    0.00151    0.00558
 63 O     0.03283    0.00325    0.00723
 64 O    -0.03025    0.00359    0.00961
 65 O     0.00610    0.02109   -0.24454
 66 O     0.00382    0.00577    0.01327
 67 Pd    0.02243    0.04356   -0.32524
 68 Pd   -0.02486   -0.05421   -1.59620
 69 O    -0.12928    0.27097    0.57776
 70 O     0.12895    0.29945    0.56925
 71 O    -0.01562   -0.02356    0.23805
 72 N    -0.11484    1.21067   -0.23245
 73 N     0.06002   -0.18135   -0.64032
 74 O     0.00555    0.15318    0.25216
 75 O     0.17047   -0.98825    0.65042

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.474938    6.695073   24.570671    ( 0.0000,  0.0000,  0.0000)
  73 N      3.219727    4.334614   24.470143    ( 0.0000,  0.0000,  0.0000)
  74 O      2.980620    3.756958   25.420832    ( 0.0000,  0.0000,  0.0000)
  75 O      3.268158    7.632183   23.927848    ( 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  09:51:47  -2.17   +inf  -351.798594    4      1      
iter:   2  09:55:33  -2.41  -2.40  -360.119273    4      1      
iter:   3  09:59:18  -2.84  -1.63  -351.769864    4      1      
iter:   4  10:03:04  -3.24  -2.50  -351.671854    4      1      
iter:   5  10:06:50  -3.93  -2.97  -351.644449    3      1      
iter:   6  10:10:35  -4.15  -3.25  -351.636129    3      1      
iter:   7  10:14:20  -4.51  -3.37  -351.638810    3      1      
iter:   8  10:18:05  -4.29  -3.40  -351.637365    3      1      
iter:   9  10:21:51  -4.93  -3.05  -351.631966    3      1      
iter:  10  10:25:37  -4.56  -3.48  -351.633341    3      1      
iter:  11  10:29:22  -5.25  -3.87  -351.633424    2      1      
iter:  12  10:33:07  -5.37  -3.59  -351.634232    2      1      
iter:  13  10:36:53  -5.30  -3.55  -351.634372    3      1      
iter:  14  10:40:38  -5.72  -4.16  -351.632691    2      1      
iter:  15  10:44:23  -5.93  -4.13  -351.633232    2      1      
iter:  16  10:48:08  -6.39  -4.20  -351.633634    2      1      
iter:  17  10:51:54  -6.67  -4.44  -351.633035    2      1      
iter:  18  10:55:36  -7.26  -4.39  -351.633580    2      1      
iter:  19  10:59:21  -7.08  -4.16  -351.633283    2      1      
iter:  20  11:03:07  -6.85  -4.71  -351.633357    2      1      
iter:  21  11:06:52  -7.13  -4.43  -351.632948    2      1      
iter:  22  11:10:37  -7.14  -4.44  -351.633329    2      1      
iter:  23  11:14:22  -7.19  -4.46  -351.633203    2      1      
iter:  24  11:18:08  -7.29  -5.01  -351.633243    2      1      
iter:  25  11:21:54  -8.05  -5.18  -351.633197    2      1      

Converged after 25 iterations.

Dipole moment: (-56.986576, -50.560782, 1.276247) |e|*Ang

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

Kinetic:        +46.019617
Potential:     -257.021272
External:        +0.000000
XC:            -161.781574
Entropy (-ST):   -2.279032
Local:          +22.289548
--------------------------
Free energy:   -352.772713
Extrapolated:  -351.633197

Fermi level: -5.78583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81954    0.12967
  0   346     -5.81152    0.12531
  0   347     -5.78934    0.11306
  0   348     -5.76462    0.09938

  1   345     -5.78537    0.22172
  1   346     -5.76383    0.19789
  1   347     -5.74934    0.18212
  1   348     -5.74184    0.17412



Forces in eV/Ang:
  0 O    -0.00019   -0.02145    0.87624
  1 Pd   -0.00027    0.00090   -0.13348
  2 Pd   -0.00028    0.03987    0.34812
  3 O    -1.44191   -0.00065   -0.73669
  4 O     1.44194   -0.00069   -0.73664
  5 O     0.00070   -0.00390   -1.18697
  6 O     0.00056    0.00424    1.09694
  7 Pd    0.00100   -0.02063    0.28565
  8 Pd    0.00151   -0.03653    0.56719
  9 O    -1.16394    0.00153    0.04702
 10 O     1.16367    0.00001    0.04639
 11 O    -0.00384    0.02634   -0.36875
 12 O    -0.00563    0.23325   -0.12561
 13 Pd    0.00359   -0.05546   -0.08610
 14 Pd    0.00069    0.09422   -0.01485
 15 O     0.04869   -0.02136    0.00904
 16 O    -0.04029   -0.01916    0.01610
 17 O    -0.00039    0.00516   -0.10983
 18 O     0.01009   -0.03145    0.01173
 19 Pd   -0.00065    0.02743   -0.23785
 20 Pd    0.00497    0.05202   -0.06431
 21 O    -0.12505   -0.34062    0.55335
 22 O     0.13537   -0.35769    0.55984
 23 O     0.00030   -0.02166    0.17823
 24 O     0.00009   -0.00088    0.85581
 25 Pd    0.00010   -0.03647   -0.12906
 26 Pd   -0.00009   -0.00141    0.34665
 27 O    -1.45095    0.01394   -0.73560
 28 O     1.45087    0.01391   -0.73564
 29 O    -0.00103   -0.03544   -1.16351
 30 O     0.00010   -0.00154    1.15581
 31 Pd   -0.00025   -0.02714    0.24437
 32 Pd   -0.00058    0.11769    0.58649
 33 O    -1.21640   -0.01312    0.10779
 34 O     1.21713   -0.00975    0.10894
 35 O     0.00112   -0.00872   -0.37148
 36 O     0.01959   -0.18156   -0.12880
 37 Pd   -0.00121    0.00119   -0.15322
 38 Pd   -0.00065   -0.02591   -0.01130
 39 O    -0.04472   -0.01784    0.00689
 40 O     0.04563   -0.01838    0.00975
 41 O    -0.00147   -0.01560   -0.16993
 42 O     0.00066    0.00395    0.01405
 43 Pd   -0.01139    0.00790   -0.10906
 44 Pd   -0.01000   -0.06044   -0.23948
 45 O    -0.03764   -0.02487    0.05132
 46 O     0.04825   -0.01852    0.08051
 47 O     0.01149    0.01606    0.27388
 48 O    -0.00013    0.01767    0.87930
 49 Pd    0.00024    0.04700   -0.13294
 50 Pd   -0.00012   -0.03923    0.35322
 51 O    -1.44985   -0.01288   -0.73569
 52 O     1.44984   -0.01283   -0.73553
 53 O     0.00029    0.01167   -1.17772
 54 O     0.00006    0.00038    1.08500
 55 Pd    0.00029    0.03687    0.26406
 56 Pd    0.00022   -0.00676    0.48308
 57 O    -1.19331    0.02255    0.06536
 58 O     1.19456    0.02001    0.06670
 59 O    -0.00434    0.01143   -0.37561
 60 O     0.00080   -0.01981    0.24784
 61 Pd    0.00128    0.03332   -0.06389
 62 Pd   -0.00452    0.00165    0.00581
 63 O     0.03278    0.00333    0.00659
 64 O    -0.03019    0.00362    0.00895
 65 O     0.00624    0.02164   -0.25238
 66 O     0.00368    0.00567    0.01355
 67 Pd    0.02303    0.04296   -0.32114
 68 Pd   -0.02632   -0.05486   -1.57886
 69 O    -0.12803    0.27100    0.57565
 70 O     0.12696    0.29886    0.56546
 71 O    -0.01578   -0.02388    0.23585
 72 N    -0.08760    1.27510   -0.15186
 73 N    -0.10122   -0.34517   -0.53934
 74 O     0.03163    0.28201    0.10508
 75 O     0.11526   -0.97995    0.60204

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.476584    6.706678   24.562996    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223947    4.358093   24.460281    ( 0.0000,  0.0000,  0.0000)
  74 O      2.979295    3.763818   25.400370    ( 0.0000,  0.0000,  0.0000)
  75 O      3.265478    7.628521   23.901832    ( 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  11:30:21  -2.33   +inf  -351.676370    3      1      
iter:   2  11:34:06  -2.86  -2.85  -352.958145    4      1      
iter:   3  11:37:51  -3.27  -1.95  -351.688023    4      1      
iter:   4  11:41:36  -3.78  -2.65  -351.644181    3      1      
iter:   5  11:45:21  -4.11  -2.99  -351.633596    3      1      
iter:   6  11:49:06  -4.26  -3.63  -351.636465    2      1      
iter:   7  11:52:51  -4.50  -3.32  -351.628980    3      1      
iter:   8  11:56:36  -4.48  -3.35  -351.631785    3      1      
iter:   9  12:00:21  -5.26  -3.92  -351.631713    2      1      
iter:  10  12:04:06  -5.59  -4.06  -351.631158    2      1      
iter:  11  12:07:51  -5.39  -4.13  -351.631829    3      1      
iter:  12  12:11:36  -5.68  -4.15  -351.631646    2      1      
iter:  13  12:15:21  -6.21  -3.95  -351.631386    2      1      
iter:  14  12:19:07  -6.57  -4.37  -351.631269    2      1      
iter:  15  12:22:53  -6.87  -4.32  -351.631757    2      1      
iter:  16  12:26:38  -7.09  -4.28  -351.631368    2      1      
iter:  17  12:30:24  -7.18  -4.46  -351.631370    1      1      
iter:  18  12:34:09  -7.32  -4.70  -351.631325    2      1      
iter:  19  12:37:55  -7.30  -4.65  -351.631491    2      1      
iter:  20  12:41:41  -7.38  -4.50  -351.631157    2      1      
iter:  21  12:45:28  -7.77  -4.36  -351.631380    2      1      

Converged after 21 iterations.

Dipole moment: (-56.986473, -50.553607, 1.265906) |e|*Ang

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

Kinetic:        +46.150537
Potential:     -257.104338
External:        +0.000000
XC:            -161.830100
Entropy (-ST):   -2.277683
Local:          +22.291363
--------------------------
Free energy:   -352.770221
Extrapolated:  -351.631380

Fermi level: -5.79484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.82866    0.12972
  0   346     -5.82164    0.12591
  0   347     -5.79834    0.11306
  0   348     -5.77261    0.09881

  1   345     -5.79476    0.22213
  1   346     -5.77275    0.19778
  1   347     -5.75830    0.18207
  1   348     -5.75030    0.17354



Forces in eV/Ang:
  0 O    -0.00019   -0.02142    0.87643
  1 Pd   -0.00027    0.00096   -0.13344
  2 Pd   -0.00028    0.03993    0.34800
  3 O    -1.44215   -0.00064   -0.73664
  4 O     1.44219   -0.00068   -0.73659
  5 O     0.00073   -0.00394   -1.18658
  6 O     0.00056    0.00435    1.09467
  7 Pd    0.00100   -0.02066    0.28474
  8 Pd    0.00149   -0.03625    0.56659
  9 O    -1.16411    0.00153    0.04663
 10 O     1.16384    0.00001    0.04601
 11 O    -0.00385    0.02644   -0.36911
 12 O    -0.00565    0.23352   -0.12643
 13 Pd    0.00363   -0.05659   -0.08732
 14 Pd    0.00072    0.09445   -0.01557
 15 O     0.04866   -0.02150    0.00861
 16 O    -0.04027   -0.01925    0.01565
 17 O    -0.00038    0.00541   -0.11153
 18 O     0.01016   -0.03148    0.01187
 19 Pd   -0.00057    0.02848   -0.23798
 20 Pd    0.00505    0.05329   -0.06385
 21 O    -0.12317   -0.33891    0.55332
 22 O     0.13371   -0.35620    0.55957
 23 O     0.00011   -0.02141    0.17752
 24 O     0.00009   -0.00092    0.85605
 25 Pd    0.00009   -0.03642   -0.12897
 26 Pd   -0.00009   -0.00142    0.34648
 27 O    -1.45121    0.01398   -0.73549
 28 O     1.45113    0.01396   -0.73553
 29 O    -0.00099   -0.03544   -1.16314
 30 O     0.00011   -0.00158    1.15349
 31 Pd   -0.00025   -0.02703    0.24343
 32 Pd   -0.00057    0.11737    0.58585
 33 O    -1.21662   -0.01306    0.10745
 34 O     1.21735   -0.00969    0.10861
 35 O     0.00110   -0.00878   -0.37172
 36 O     0.01947   -0.18169   -0.12861
 37 Pd   -0.00121    0.00231   -0.15433
 38 Pd   -0.00065   -0.02585   -0.01196
 39 O    -0.04478   -0.01780    0.00661
 40 O     0.04572   -0.01831    0.00950
 41 O    -0.00150   -0.01439   -0.17218
 42 O     0.00067    0.00367    0.01423
 43 Pd   -0.01161    0.00821   -0.10791
 44 Pd   -0.01077   -0.06807   -0.23505
 45 O    -0.03666   -0.02592    0.05129
 46 O     0.04725   -0.01900    0.07992
 47 O     0.01252    0.01693    0.27501
 48 O    -0.00013    0.01765    0.87950
 49 Pd    0.00024    0.04695   -0.13293
 50 Pd   -0.00011   -0.03928    0.35301
 51 O    -1.45011   -0.01294   -0.73558
 52 O     1.45010   -0.01289   -0.73542
 53 O     0.00029    0.01159   -1.17733
 54 O     0.00004    0.00031    1.08281
 55 Pd    0.00030    0.03677    0.26319
 56 Pd    0.00021   -0.00638    0.48270
 57 O    -1.19345    0.02249    0.06500
 58 O     1.19469    0.01994    0.06634
 59 O    -0.00434    0.01137   -0.37580
 60 O     0.00080   -0.01951    0.24736
 61 Pd    0.00127    0.03129   -0.06658
 62 Pd   -0.00452    0.00154    0.00504
 63 O     0.03297    0.00325    0.00601
 64 O    -0.03039    0.00348    0.00836
 65 O     0.00667    0.02523   -0.25099
 66 O     0.00347    0.00567    0.01379
 67 Pd    0.02336    0.04330   -0.32018
 68 Pd   -0.02288   -0.06262   -1.59841
 69 O    -0.12405    0.26744    0.56987
 70 O     0.12211    0.29463    0.55944
 71 O    -0.01636   -0.02508    0.23724
 72 N    -0.07803    1.20248   -0.06905
 73 N    -0.04616   -0.37461   -0.53641
 74 O     0.06073    0.26545    0.08480
 75 O     0.08022   -0.84291    0.67035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.478513    6.711315   24.572031    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223733    4.353788   24.465661    ( 0.0000,  0.0000,  0.0000)
  74 O      2.978217    3.761125   25.402638    ( 0.0000,  0.0000,  0.0000)
  75 O      3.266843    7.619646   23.890827    ( 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  13:15:19  -2.91   +inf  -351.863928    3      1      
iter:   2  13:19:02  -2.39  -2.36  -363.422510    35     1      
iter:   3  13:22:48  -2.88  -1.50  -351.839734    35     1      
iter:   4  13:26:35  -3.34  -2.33  -351.681521    4      1      
iter:   5  13:30:21  -3.65  -2.75  -351.649350    3      1      
iter:   6  13:34:07  -4.50  -3.00  -351.634278    2      1      
iter:   7  13:37:52  -4.91  -3.41  -351.634321    3      1      
iter:   8  13:41:37  -5.18  -3.74  -351.633747    3      1      
iter:   9  13:45:22  -5.38  -3.88  -351.633166    2      1      
iter:  10  13:49:07  -5.57  -4.09  -351.633952    3      1      
iter:  11  13:52:53  -5.97  -3.65  -351.633653    3      1      
iter:  12  13:56:38  -5.98  -3.86  -351.633209    3      1      
iter:  13  14:00:23  -6.27  -4.27  -351.632377    2      1      
iter:  14  14:04:08  -6.37  -4.05  -351.633565    3      1      
iter:  15  14:07:50  -6.66  -4.31  -351.633313    2      1      
iter:  16  14:11:35  -6.70  -4.52  -351.633050    2      1      
iter:  17  14:15:21  -6.99  -4.28  -351.633120    2      1      
iter:  18  14:19:06  -7.48  -4.57  -351.633234    2      1      

Converged after 18 iterations.

Dipole moment: (-56.986183, -50.558224, 1.272736) |e|*Ang

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

Kinetic:        +46.403717
Potential:     -257.300436
External:        +0.000000
XC:            -161.892730
Entropy (-ST):   -2.277836
Local:          +22.295133
--------------------------
Free energy:   -352.772152
Extrapolated:  -351.633234

Fermi level: -5.78887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.82248    0.12961
  0   346     -5.81563    0.12589
  0   347     -5.79202    0.11286
  0   348     -5.76734    0.09920

  1   345     -5.78879    0.22214
  1   346     -5.76671    0.19770
  1   347     -5.75242    0.18217
  1   348     -5.74534    0.17460



Forces in eV/Ang:
  0 O    -0.00019   -0.02143    0.87603
  1 Pd   -0.00027    0.00098   -0.13384
  2 Pd   -0.00028    0.03980    0.34514
  3 O    -1.44131   -0.00068   -0.73705
  4 O     1.44134   -0.00072   -0.73700
  5 O     0.00074   -0.00400   -1.18755
  6 O     0.00057    0.00420    1.09721
  7 Pd    0.00099   -0.02072    0.28546
  8 Pd    0.00150   -0.03642    0.56766
  9 O    -1.16404    0.00152    0.04660
 10 O     1.16378    0.00000    0.04597
 11 O    -0.00385    0.02622   -0.36752
 12 O    -0.00568    0.23372   -0.12711
 13 Pd    0.00355   -0.05489   -0.08442
 14 Pd    0.00071    0.09418   -0.01274
 15 O     0.04873   -0.02161    0.00938
 16 O    -0.04036   -0.01938    0.01644
 17 O    -0.00054    0.00526   -0.10535
 18 O     0.01019   -0.03163    0.01263
 19 Pd   -0.00066    0.02842   -0.23845
 20 Pd    0.00525    0.05221   -0.05954
 21 O    -0.12352   -0.33785    0.55332
 22 O     0.13393   -0.35504    0.56021
 23 O    -0.00017   -0.02133    0.17935
 24 O     0.00009   -0.00090    0.85563
 25 Pd    0.00009   -0.03646   -0.12940
 26 Pd   -0.00010   -0.00135    0.34360
 27 O    -1.45035    0.01393   -0.73592
 28 O     1.45027    0.01391   -0.73596
 29 O    -0.00100   -0.03542   -1.16410
 30 O     0.00012   -0.00148    1.15613
 31 Pd   -0.00025   -0.02710    0.24413
 32 Pd   -0.00057    0.11742    0.58697
 33 O    -1.21647   -0.01316    0.10739
 34 O     1.21721   -0.00979    0.10856
 35 O     0.00112   -0.00865   -0.37018
 36 O     0.01956   -0.18197   -0.12900
 37 Pd   -0.00121    0.00225   -0.15156
 38 Pd   -0.00065   -0.02558   -0.00910
 39 O    -0.04493   -0.01789    0.00695
 40 O     0.04587   -0.01842    0.00981
 41 O    -0.00126   -0.01437   -0.16668
 42 O     0.00075    0.00373    0.01471
 43 Pd   -0.01172    0.00792   -0.10775
 44 Pd   -0.01062   -0.06814   -0.23328
 45 O    -0.03767   -0.02543    0.05180
 46 O     0.04883   -0.01839    0.07936
 47 O     0.01222    0.01554    0.27583
 48 O    -0.00013    0.01766    0.87918
 49 Pd    0.00024    0.04697   -0.13337
 50 Pd   -0.00011   -0.03923    0.35022
 51 O    -1.44924   -0.01285   -0.73605
 52 O     1.44923   -0.01280   -0.73588
 53 O     0.00029    0.01158   -1.17802
 54 O     0.00005    0.00037    1.08522
 55 Pd    0.00029    0.03690    0.26389
 56 Pd    0.00021   -0.00620    0.48341
 57 O    -1.19335    0.02256    0.06496
 58 O     1.19460    0.02002    0.06630
 59 O    -0.00437    0.01148   -0.37438
 60 O     0.00079   -0.01908    0.24812
 61 Pd    0.00119    0.02924   -0.06366
 62 Pd   -0.00448    0.00155    0.00807
 63 O     0.03310    0.00341    0.00682
 64 O    -0.03056    0.00366    0.00915
 65 O     0.00642    0.02774   -0.23730
 66 O     0.00349    0.00544    0.01487
 67 Pd    0.02350    0.04451   -0.32299
 68 Pd   -0.02058   -0.06751   -1.62196
 69 O    -0.12053    0.26362    0.55988
 70 O     0.11852    0.29117    0.55227
 71 O    -0.01592   -0.02371    0.23754
 72 N    -0.14390    1.16213   -0.17452
 73 N     0.01298   -0.17304   -0.78225
 74 O    -0.01720    0.08058    0.36012
 75 O     0.12376   -0.88574    0.77522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.484777    6.703814   24.602824    ( 0.0000,  0.0000,  0.0000)
  73 N      3.223157    4.335758   24.501362    ( 0.0000,  0.0000,  0.0000)
  74 O      2.976765    3.742524   25.432751    ( 0.0000,  0.0000,  0.0000)
  75 O      3.277468    7.588642   23.877939    ( 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  14:47:17  -1.89   +inf  -351.747686    4      1      
iter:   2  14:51:02  -2.44  -2.52  -355.728593    4      1      
iter:   3  14:54:48  -2.61  -1.79  -353.119055    4      1      
iter:   4  14:58:34  -2.85  -1.97  -352.228040    3      1      
iter:   5  15:02:19  -3.31  -2.17  -351.675466    4      1      
iter:   6  15:06:04  -3.82  -2.81  -351.654703    3      1      
iter:   7  15:09:49  -4.02  -2.73  -351.630947    3      1      
iter:   8  15:13:34  -4.17  -3.28  -351.616024    2      1      
iter:   9  15:17:20  -4.11  -3.39  -351.627760    3      1      
iter:  10  15:21:07  -4.74  -3.18  -351.612511    3      1      
iter:  11  15:24:53  -4.54  -3.23  -351.623535    3      1      
iter:  12  15:28:40  -5.07  -3.09  -351.619758    3      1      
iter:  13  15:32:27  -4.90  -3.20  -351.614568    3      1      
iter:  14  15:36:13  -5.12  -3.92  -351.613933    2      1      
iter:  15  15:39:58  -5.32  -3.98  -351.613641    2      1      
iter:  16  15:43:41  -5.24  -3.72  -351.613816    2      1      
iter:  17  15:47:26  -5.36  -3.94  -351.612541    3      1      
iter:  18  15:51:11  -5.85  -3.96  -351.613973    3      1      
iter:  19  15:54:57  -6.22  -3.81  -351.613922    2      1      
iter:  20  15:58:43  -6.51  -4.23  -351.613600    2      1      
iter:  21  16:02:29  -6.58  -4.40  -351.613388    2      1      
iter:  22  16:06:15  -6.84  -4.49  -351.613660    2      1      
iter:  23  16:09:59  -6.99  -4.42  -351.613430    2      1      
iter:  24  16:13:36  -7.00  -4.67  -351.613821    2      1      
iter:  25  16:17:11  -6.98  -4.10  -351.613309    2      1      
iter:  26  16:20:48  -7.14  -4.42  -351.613816    2      1      
iter:  27  16:24:22  -7.18  -4.50  -351.613616    2      1      
iter:  28  16:27:57  -7.47  -5.04  -351.613666    2      1      

Converged after 28 iterations.

Dipole moment: (-56.987054, -50.579689, 1.277672) |e|*Ang

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

Kinetic:        +46.168645
Potential:     -257.102239
External:        +0.000000
XC:            -161.828521
Entropy (-ST):   -2.281940
Local:          +22.289420
--------------------------
Free energy:   -352.754636
Extrapolated:  -351.613666

Fermi level: -5.78440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81778    0.12948
  0   346     -5.81140    0.12602
  0   347     -5.78709    0.11260
  0   348     -5.76594    0.10088

  1   345     -5.78444    0.22226
  1   346     -5.76223    0.19768
  1   347     -5.74780    0.18199
  1   348     -5.74341    0.17730



Forces in eV/Ang:
  0 O    -0.00019   -0.02141    0.87624
  1 Pd   -0.00027    0.00138   -0.13233
  2 Pd   -0.00029    0.03984    0.34872
  3 O    -1.44206   -0.00062   -0.73657
  4 O     1.44209   -0.00065   -0.73654
  5 O     0.00076   -0.00400   -1.18788
  6 O     0.00058    0.00433    1.09740
  7 Pd    0.00097   -0.02073    0.28580
  8 Pd    0.00156   -0.03609    0.56877
  9 O    -1.16417    0.00166    0.04712
 10 O     1.16391    0.00016    0.04650
 11 O    -0.00387    0.02632   -0.36893
 12 O    -0.00575    0.23383   -0.12908
 13 Pd    0.00309   -0.05110   -0.08788
 14 Pd    0.00068    0.09448   -0.01483
 15 O     0.04964   -0.02143    0.00919
 16 O    -0.04129   -0.01918    0.01617
 17 O    -0.00055    0.00601   -0.10744
 18 O     0.01027   -0.03141    0.01181
 19 Pd   -0.00146    0.02595   -0.24159
 20 Pd    0.00537    0.05225   -0.06679
 21 O    -0.12258   -0.33583    0.55630
 22 O     0.13329   -0.35295    0.56303
 23 O    -0.00025   -0.02004    0.17907
 24 O     0.00010   -0.00089    0.85583
 25 Pd    0.00007   -0.03647   -0.12786
 26 Pd   -0.00011   -0.00138    0.34733
 27 O    -1.45117    0.01393   -0.73529
 28 O     1.45108    0.01390   -0.73534
 29 O    -0.00099   -0.03534   -1.16454
 30 O     0.00012   -0.00162    1.15618
 31 Pd   -0.00027   -0.02706    0.24444
 32 Pd   -0.00053    0.11694    0.58836
 33 O    -1.21645   -0.01318    0.10785
 34 O     1.21719   -0.00980    0.10902
 35 O     0.00109   -0.00870   -0.37177
 36 O     0.01955   -0.18342   -0.13150
 37 Pd   -0.00120    0.00289   -0.15497
 38 Pd   -0.00064   -0.02585   -0.01110
 39 O    -0.04454   -0.01781    0.00706
 40 O     0.04542   -0.01838    0.00985
 41 O    -0.00136   -0.01610   -0.17055
 42 O     0.00093    0.00323    0.01359
 43 Pd   -0.01149    0.00813   -0.11003
 44 Pd   -0.01025   -0.06303   -0.22985
 45 O    -0.03784   -0.02457    0.05378
 46 O     0.04940   -0.01746    0.08016
 47 O     0.01043    0.01419    0.27509
 48 O    -0.00014    0.01769    0.87940
 49 Pd    0.00025    0.04652   -0.13184
 50 Pd   -0.00010   -0.03924    0.35397
 51 O    -1.45001   -0.01292   -0.73558
 52 O     1.45000   -0.01288   -0.73542
 53 O     0.00027    0.01157   -1.17727
 54 O     0.00003    0.00038    1.08541
 55 Pd    0.00023    0.03691    0.26419
 56 Pd    0.00021   -0.00635    0.48291
 57 O    -1.19352    0.02239    0.06551
 58 O     1.19480    0.01986    0.06684
 59 O    -0.00436    0.01141   -0.37617
 60 O     0.00087   -0.01900    0.24945
 61 Pd    0.00047    0.02533   -0.06733
 62 Pd   -0.00426    0.00136    0.00491
 63 O     0.03404    0.00325    0.00655
 64 O    -0.03150    0.00347    0.00879
 65 O     0.00652    0.03161   -0.21480
 66 O     0.00337    0.00534    0.01491
 67 Pd    0.02193    0.04895   -0.32142
 68 Pd   -0.01323   -0.07855   -1.66514
 69 O    -0.11721    0.25840    0.55359
 70 O     0.11645    0.28776    0.55010
 71 O    -0.01600   -0.02427    0.23391
 72 N    -0.22060    1.52320   -0.72516
 73 N     0.08269    0.03343   -0.99759
 74 O    -0.12163   -0.12533    0.72086
 75 O     0.22243   -1.31283    1.23764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.491237    6.690762   24.623521    ( 0.0000,  0.0000,  0.0000)
  73 N      3.224284    4.329035   24.537685    ( 0.0000,  0.0000,  0.0000)
  74 O      2.976335    3.725743   25.459017    ( 0.0000,  0.0000,  0.0000)
  75 O      3.287553    7.561570   23.869570    ( 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  16:50:49  -2.05   +inf  -351.645799    3      1      
iter:   2  16:54:25  -2.75  -2.70  -352.136039    4      1      
iter:   3  16:58:00  -3.05  -2.31  -351.965059    4      1      
iter:   4  17:01:36  -3.26  -2.20  -352.261594    3      1      
iter:   5  17:05:11  -3.58  -2.12  -351.637562    3      1      
iter:   6  17:08:47  -4.22  -2.90  -351.613379    3      1      
iter:   7  17:12:23  -4.33  -2.92  -351.583522    3      1      
iter:   8  17:15:58  -4.59  -3.43  -351.586139    3      1      
iter:   9  17:19:34  -4.49  -3.60  -351.583217    3      1      
iter:  10  17:23:08  -4.48  -3.73  -351.582436    2      1      
iter:  11  17:26:43  -4.91  -3.57  -351.581809    3      1      
iter:  12  17:30:18  -5.21  -3.74  -351.583848    2      1      
iter:  13  17:33:54  -5.14  -3.53  -351.580474    2      1      
iter:  14  17:37:30  -5.32  -3.62  -351.582143    3      1      
iter:  15  17:41:06  -5.49  -3.61  -351.581380    2      1      
iter:  16  17:44:41  -6.27  -4.50  -351.581374    2      1      
iter:  17  17:48:17  -6.57  -4.51  -351.581076    2      1      
iter:  18  17:51:53  -6.92  -4.42  -351.581592    2      1      
iter:  19  17:55:28  -7.23  -4.41  -351.581219    2      1      
iter:  20  17:59:03  -7.27  -4.68  -351.581056    2      1      
iter:  21  18:02:37  -7.27  -4.22  -351.581386    2      1      
iter:  22  18:06:13  -7.43  -4.44  -351.581342    2      1      

Converged after 22 iterations.

Dipole moment: (-56.986799, -50.598610, 1.277604) |e|*Ang

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

Kinetic:        +45.785740
Potential:     -256.774595
External:        +0.000000
XC:            -161.734842
Entropy (-ST):   -2.286028
Local:          +22.285369
--------------------------
Free energy:   -352.724356
Extrapolated:  -351.581342

Fermi level: -5.78448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81754    0.12931
  0   346     -5.81160    0.12608
  0   347     -5.78668    0.11234
  0   348     -5.76744    0.10167

  1   345     -5.78511    0.22292
  1   346     -5.76270    0.19812
  1   347     -5.74779    0.18190
  1   348     -5.74466    0.17856



Forces in eV/Ang:
  0 O    -0.00018   -0.02158    0.87563
  1 Pd   -0.00027    0.00141   -0.13185
  2 Pd   -0.00030    0.03934    0.34767
  3 O    -1.44193   -0.00076   -0.73677
  4 O     1.44197   -0.00079   -0.73674
  5 O     0.00078   -0.00409   -1.18888
  6 O     0.00059    0.00390    1.09734
  7 Pd    0.00095   -0.02101    0.28546
  8 Pd    0.00160   -0.03650    0.56933
  9 O    -1.16402    0.00146    0.04698
 10 O     1.16376   -0.00004    0.04636
 11 O    -0.00388    0.02574   -0.36853
 12 O    -0.00583    0.23438   -0.13073
 13 Pd    0.00284   -0.04841   -0.08805
 14 Pd    0.00070    0.09405   -0.01381
 15 O     0.05000   -0.02152    0.00970
 16 O    -0.04168   -0.01927    0.01672
 17 O    -0.00052    0.00622   -0.10433
 18 O     0.01031   -0.03133    0.01149
 19 Pd   -0.00196    0.02411   -0.24236
 20 Pd    0.00531    0.05134   -0.06642
 21 O    -0.12310   -0.33475    0.55677
 22 O     0.13379   -0.35171    0.56412
 23 O    -0.00023   -0.01975    0.17855
 24 O     0.00010   -0.00079    0.85503
 25 Pd    0.00005   -0.03684   -0.12758
 26 Pd   -0.00011   -0.00119    0.34621
 27 O    -1.45094    0.01367   -0.73567
 28 O     1.45085    0.01365   -0.73572
 29 O    -0.00098   -0.03522   -1.16544
 30 O     0.00012   -0.00152    1.15677
 31 Pd   -0.00028   -0.02735    0.24416
 32 Pd   -0.00049    0.11678    0.58913
 33 O    -1.21608   -0.01349    0.10766
 34 O     1.21680   -0.01010    0.10884
 35 O     0.00109   -0.00844   -0.37140
 36 O     0.01957   -0.18527   -0.13328
 37 Pd   -0.00118    0.00339   -0.15534
 38 Pd   -0.00064   -0.02572   -0.01003
 39 O    -0.04453   -0.01803    0.00742
 40 O     0.04534   -0.01862    0.01019
 41 O    -0.00117   -0.01673   -0.16976
 42 O     0.00097    0.00293    0.01319
 43 Pd   -0.01131    0.00851   -0.10998
 44 Pd   -0.01035   -0.06150   -0.22147
 45 O    -0.03844   -0.02392    0.05436
 46 O     0.05035   -0.01676    0.08041
 47 O     0.00945    0.01370    0.27142
 48 O    -0.00014    0.01781    0.87895
 49 Pd    0.00026    0.04675   -0.13146
 50 Pd   -0.00010   -0.03894    0.35316
 51 O    -1.44981   -0.01252   -0.73597
 52 O     1.44980   -0.01248   -0.73582
 53 O     0.00027    0.01162   -1.17727
 54 O     0.00003    0.00070    1.08491
 55 Pd    0.00019    0.03757    0.26385
 56 Pd    0.00024   -0.00603    0.48192
 57 O    -1.19333    0.02287    0.06537
 58 O     1.19463    0.02035    0.06670
 59 O    -0.00439    0.01170   -0.37609
 60 O     0.00087   -0.01869    0.25143
 61 Pd    0.00002    0.02333   -0.06747
 62 Pd   -0.00410    0.00156    0.00530
 63 O     0.03445    0.00364    0.00710
 64 O    -0.03192    0.00384    0.00932
 65 O     0.00637    0.03283   -0.19674
 66 O     0.00331    0.00521    0.01561
 67 Pd    0.02128    0.05115   -0.31937
 68 Pd   -0.01041   -0.07680   -1.70649
 69 O    -0.11285    0.25344    0.54399
 70 O     0.11346    0.28485    0.54517
 71 O    -0.01550   -0.02365    0.22915
 72 N    -0.27496    1.95288   -1.09859
 73 N     0.15338    0.18510   -1.26455
 74 O    -0.17940   -0.22075    0.94363
 75 O     0.32521   -1.70020    1.70375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.497764    6.676738   24.640340    ( 0.0000,  0.0000,  0.0000)
  73 N      3.226249    4.327302   24.572499    ( 0.0000,  0.0000,  0.0000)
  74 O      2.976245    3.710474   25.482296    ( 0.0000,  0.0000,  0.0000)
  75 O      3.297152    7.536836   23.862091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:50:29  -2.12   +inf  -351.697907    4      1      
iter:   2  18:54:02  -2.48  -2.47  -356.756296    36     1      
iter:   3  18:57:38  -2.63  -1.74  -353.062813    4      1      
iter:   4  19:01:14  -2.84  -1.96  -352.325032    4      1      
iter:   5  19:04:49  -3.26  -2.12  -351.587248    4      1      
iter:   6  19:08:25  -3.89  -2.90  -351.577891    3      1      
iter:   7  19:12:01  -4.03  -2.83  -351.544176    3      1      
iter:   8  19:15:37  -4.56  -2.92  -351.547367    3      1      
iter:   9  19:19:12  -4.73  -3.44  -351.544877    2      1      
iter:  10  19:22:48  -4.60  -3.62  -351.540626    2      1      
iter:  11  19:26:24  -4.46  -3.62  -351.545354    3      1      
iter:  12  19:30:00  -5.01  -3.36  -351.545267    2      1      
iter:  13  19:33:36  -5.18  -3.12  -351.540789    3      1      
iter:  14  19:37:12  -5.42  -3.91  -351.541598    2      1      
iter:  15  19:40:48  -5.63  -3.69  -351.541393    3      1      
iter:  16  19:44:24  -5.46  -3.72  -351.540247    2      1      
iter:  17  19:47:59  -5.47  -4.10  -351.540922    2      1      
iter:  18  19:51:35  -5.72  -4.45  -351.540660    2      1      
iter:  19  19:55:11  -6.36  -4.18  -351.540095    3      1      
iter:  20  19:58:46  -6.19  -4.08  -351.541893    2      1      
iter:  21  20:02:22  -6.36  -3.78  -351.540564    2      1      
iter:  22  20:05:58  -6.91  -4.18  -351.540656    2      1      
iter:  23  20:09:34  -7.05  -4.72  -351.540669    2      1      
iter:  24  20:13:10  -6.85  -4.45  -351.540910    2      1      
iter:  25  20:16:46  -7.33  -4.58  -351.540393    2      1      
iter:  26  20:20:23  -6.98  -4.44  -351.540733    2      1      
iter:  27  20:23:59  -7.18  -4.68  -351.540729    2      1      
iter:  28  20:27:35  -7.10  -4.82  -351.540892    2      1      
iter:  29  20:31:12  -7.44  -4.54  -351.540787    2      1      

Converged after 29 iterations.

Dipole moment: (-56.986715, -50.615901, 1.274522) |e|*Ang

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

Kinetic:        +45.367626
Potential:     -256.427377
External:        +0.000000
XC:            -161.622611
Entropy (-ST):   -2.289977
Local:          +22.286563
--------------------------
Free energy:   -352.685776
Extrapolated:  -351.540787

Fermi level: -5.78693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.81983    0.12922
  0   346     -5.81438    0.12626
  0   347     -5.78884    0.11217
  0   348     -5.77094    0.10224

  1   345     -5.78825    0.22368
  1   346     -5.76559    0.19859
  1   347     -5.75013    0.18178
  1   348     -5.74783    0.17932



Forces in eV/Ang:
  0 O    -0.00018   -0.02141    0.87602
  1 Pd   -0.00028    0.00186   -0.13175
  2 Pd   -0.00030    0.03979    0.34791
  3 O    -1.44195   -0.00063   -0.73677
  4 O     1.44198   -0.00066   -0.73675
  5 O     0.00079   -0.00409   -1.18911
  6 O     0.00059    0.00435    1.09754
  7 Pd    0.00093   -0.02083    0.28571
  8 Pd    0.00165   -0.03572    0.57038
  9 O    -1.16443    0.00178    0.04701
 10 O     1.16417    0.00029    0.04640
 11 O    -0.00388    0.02622   -0.36886
 12 O    -0.00585    0.23493   -0.13251
 13 Pd    0.00262   -0.04576   -0.08929
 14 Pd    0.00075    0.09461   -0.01415
 15 O     0.05044   -0.02134    0.00945
 16 O    -0.04213   -0.01910    0.01646
 17 O    -0.00051    0.00670   -0.10358
 18 O     0.01037   -0.03123    0.01133
 19 Pd   -0.00233    0.02227   -0.24250
 20 Pd    0.00518    0.05239   -0.06801
 21 O    -0.12278   -0.33406    0.55686
 22 O     0.13342   -0.35093    0.56437
 23 O    -0.00011   -0.01931    0.17760
 24 O     0.00011   -0.00079    0.85558
 25 Pd    0.00003   -0.03650   -0.12723
 26 Pd   -0.00012   -0.00132    0.34665
 27 O    -1.45113    0.01391   -0.73537
 28 O     1.45105    0.01388   -0.73542
 29 O    -0.00098   -0.03513   -1.16580
 30 O     0.00013   -0.00167    1.15624
 31 Pd   -0.00029   -0.02699    0.24442
 32 Pd   -0.00045    0.11613    0.59046
 33 O    -1.21653   -0.01325    0.10751
 34 O     1.21725   -0.00985    0.10870
 35 O     0.00109   -0.00857   -0.37196
 36 O     0.01959   -0.18672   -0.13549
 37 Pd   -0.00119    0.00447   -0.15645
 38 Pd   -0.00061   -0.02599   -0.01025
 39 O    -0.04461   -0.01773    0.00709
 40 O     0.04537   -0.01833    0.00985
 41 O    -0.00102   -0.01746   -0.17070
 42 O     0.00110    0.00244    0.01293
 43 Pd   -0.01105    0.00936   -0.11028
 44 Pd   -0.01065   -0.06140   -0.21499
 45 O    -0.03880   -0.02393    0.05319
 46 O     0.05067   -0.01652    0.07910
 47 O     0.00900    0.01246    0.26736
 48 O    -0.00014    0.01768    0.87928
 49 Pd    0.00026    0.04592   -0.13125
 50 Pd   -0.00010   -0.03923    0.35346
 51 O    -1.44993   -0.01289   -0.73583
 52 O     1.44991   -0.01285   -0.73568
 53 O     0.00026    0.01161   -1.17670
 54 O     0.00003    0.00040    1.08531
 55 Pd    0.00016    0.03706    0.26409
 56 Pd    0.00026   -0.00654    0.48211
 57 O    -1.19381    0.02228    0.06538
 58 O     1.19513    0.01977    0.06670
 59 O    -0.00439    0.01134   -0.37673
 60 O     0.00088   -0.01896    0.25191
 61 Pd   -0.00037    0.02103   -0.06900
 62 Pd   -0.00394    0.00118    0.00486
 63 O     0.03486    0.00326    0.00682
 64 O    -0.03233    0.00343    0.00899
 65 O     0.00597    0.03322   -0.18083
 66 O     0.00322    0.00539    0.01572
 67 Pd    0.02091    0.05271   -0.31672
 68 Pd   -0.00850   -0.07521   -1.72830
 69 O    -0.10919    0.25086    0.53468
 70 O     0.11065    0.28369    0.54005
 71 O    -0.01502   -0.02251    0.22499
 72 N    -0.35986    2.29747   -1.47024
 73 N     0.20838    0.27025   -1.45520
 74 O    -0.21301   -0.31707    1.12743
 75 O     0.41886   -2.04644    2.06911

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    1.619088   16.578188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     3.252709   -0.008065   17.835258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     0.000774    1.637061   17.851089    ( 0.0000,  0.0000,  0.0000)
  15 O      1.240988    0.001763   17.881745    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265601   -0.000079   17.884757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.263448    1.656868   19.058613    ( 0.0000,  0.0000,  0.0000)
  18 O      0.003896    1.654682   19.885649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     0.002434    0.019913   21.118963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     3.252798    1.666601   21.039349    ( 0.0000,  0.0000,  0.0000)
  21 O      4.486514    0.055423   21.238465    ( 0.0000,  0.0000,  0.0000)
  22 O      2.022144    0.055742   21.245794    ( 0.0000,  0.0000,  0.0000)
  23 O      0.000173    1.648401   22.347306    ( 0.0000,  0.0000,  0.0000)
  24 O      3.251798    4.908109   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     3.251798    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.000000    4.908109   11.300719    ( 0.0000,  0.0000,  0.0000)
  27 O      1.300719    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  28 O      5.202876    3.272072   11.300719    ( 0.0000,  0.0000,  0.0000)
  29 O      3.251798    4.908109   12.601438    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.908109   13.251798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    -0.000000    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     3.251798    4.908109   14.552517    ( 0.0000,  0.0000,  0.0000)
  33 O      4.552517    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  34 O      1.951079    3.272072   14.552517    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.908109   15.853236    ( 0.0000,  0.0000,  0.0000)
  36 O      3.256880    4.943162   16.578615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     3.252593    3.282431   17.796945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.000692    4.912514   17.853267    ( 0.0000,  0.0000,  0.0000)
  39 O      1.242505    3.276420   17.904176    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262442    3.277232   17.905184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.241385    4.909568   19.066591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000180    4.907646   19.892494    ( 0.0000,  0.0000,  0.0000)
  43 Pd     0.000428    3.280124   21.135772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     3.253270    4.901689   21.054316    ( 0.0000,  0.0000,  0.0000)
  45 O      4.472846    3.284085   21.352258    ( 0.0000,  0.0000,  0.0000)
  46 O      2.031466    3.283625   21.351174    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000316    4.915150   22.352853    ( 0.0000,  0.0000,  0.0000)
  48 O      3.251798    8.180181   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.251798    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  50 Pd     0.000000    8.180181   11.300719    ( 0.0000,  0.0000,  0.0000)
  51 O      1.300719    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  52 O      5.202876    6.544145   11.300719    ( 0.0000,  0.0000,  0.0000)
  53 O      3.251798    8.180181   12.601438    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    8.180181   13.251798    ( 0.0000,  0.0000,  0.0000)
  55 Pd    -0.000000    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  56 Pd     3.251798    8.180181   14.552517    ( 0.0000,  0.0000,  0.0000)
  57 O      4.552517    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  58 O      1.951079    6.544145   14.552517    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    8.180181   15.853236    ( 0.0000,  0.0000,  0.0000)
  60 O      3.252263    8.187490   16.572069    ( 0.0000,  0.0000,  0.0000)
  61 Pd     3.252806    6.569145   17.835666    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.001727    8.185525   17.859474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.238868    6.554361   17.872321    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265922    6.555059   17.875781    ( 0.0000,  0.0000,  0.0000)
  65 O      3.250616    8.189502   19.132664    ( 0.0000,  0.0000,  0.0000)
  66 O      0.020288    8.186194   19.887047    ( 0.0000,  0.0000,  0.0000)
  67 Pd     0.001735    6.542157   21.126267    ( 0.0000,  0.0000,  0.0000)
  68 Pd     3.254431    8.194588   21.224956    ( 0.0000,  0.0000,  0.0000)
  69 O      4.486409    6.518993   21.219156    ( 0.0000,  0.0000,  0.0000)
  70 O      2.020972    6.514954   21.238128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.002309    8.190414   22.335062    ( 0.0000,  0.0000,  0.0000)
  72 N      3.504084    6.663057   24.653539    ( 0.0000,  0.0000,  0.0000)
  73 N      3.229101    4.330702   24.605282    ( 0.0000,  0.0000,  0.0000)
  74 O      2.976366    3.696875   25.501494    ( 0.0000,  0.0000,  0.0000)
  75 O      3.306081    7.513572   23.852742    ( 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  20:39:17  -2.18   +inf  -351.661940    4      1      
iter:   2  20:42:53  -2.49  -2.46  -356.618986    36     1      
iter:   3  20:46:29  -2.61  -1.74  -353.275841    4      1      
iter:   4  20:50:04  -2.86  -1.93  -352.407202    4      1      
iter:   5  20:53:40  -3.27  -2.09  -351.550716    4      1      
iter:   6  20:57:16  -3.84  -2.84  -351.529290    3      1      
iter:   7  21:00:52  -4.05  -2.82  -351.494569    3      1      
iter:   8  21:04:27  -4.57  -2.96  -351.501520    3      1      
iter:   9  21:08:03  -4.88  -3.38  -351.495244    3      1      
iter:  10  21:11:39  -4.67  -3.72  -351.493050    3      1      
iter:  11  21:15:12  -4.60  -3.68  -351.492620    3      1      
iter:  12  21:18:48  -4.82  -3.43  -351.493361    2      1      
iter:  13  21:22:24  -5.44  -3.79  -351.492233    2      1      
iter:  14  21:25:59  -5.74  -3.96  -351.494103    3      1      
iter:  15  21:29:35  -5.34  -3.83  -351.492274    2      1      
iter:  16  21:33:10  -5.58  -4.12  -351.492587    2      1      
iter:  17  21:36:46  -6.02  -4.27  -351.492326    2      1      
iter:  18  21:40:22  -6.71  -4.16  -351.492418    2      1      
iter:  19  21:43:58  -6.96  -4.51  -351.492400    2      1      
iter:  20  21:47:34  -7.16  -4.59  -351.492676    2      1      
iter:  21  21:51:10  -7.33  -4.44  -351.492214    2      1      
iter:  22  21:54:46  -7.34  -4.61  -351.492580    2      1      
iter:  23  21:58:23  -7.48  -4.62  -351.492428    2      1      

Converged after 23 iterations.

Dipole moment: (-56.986390, -50.631614, 1.267041) |e|*Ang

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

Kinetic:        +44.821026
Potential:     -255.968750
External:        +0.000000
XC:            -161.486798
Entropy (-ST):   -2.293810
Local:          +22.288999
--------------------------
Free energy:   -352.639332
Extrapolated:  -351.492428

Fermi level: -5.79356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.82626    0.12912
  0   346     -5.82139    0.12648
  0   347     -5.79515    0.11200
  0   348     -5.77817    0.10258

  1   345     -5.79581    0.22473
  1   346     -5.77275    0.19919
  1   347     -5.75655    0.18157
  1   348     -5.75467    0.17955


