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

User:   hao@node503.cluster
Date:   Tue Jan 11 20:22:44 2022
Arch:   x86_64
Pid:    15408
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -3398776.444983

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 105.93 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

                                  
                                  
                                  
                                  
                                  
                   NO             
                  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      3.236364    7.167776   24.769548    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247934    4.975832   24.315206    ( 0.0000,  0.0000,  0.0000)
  74 O      3.165239    4.424104   25.317817    ( 0.0000,  0.0000,  0.0000)
  75 O      3.275800    7.960422   23.944203    ( 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  20:28:52  +0.97   +inf  -615.803015    4      1      
iter:   2  20:33:37  -0.01  -0.94  -533.196012    37     1      
iter:   3  20:38:20  +0.48  -1.01  -951.659203    37     1      
iter:   4  20:43:04  -0.04  -0.85  -448.682232    37     1      
iter:   5  20:47:48  -0.10  -1.12  -400.915441    34     1      
iter:   6  20:52:32  -0.56  -1.24  -383.904153    37     1      
iter:   7  20:57:16  -0.93  -1.31  -365.191766    4      1      
iter:   8  21:02:01  -1.53  -1.42  -364.672288    38     1      
iter:   9  21:06:45  -1.83  -1.42  -369.889678    36     1      
iter:  10  21:11:29  -1.96  -1.38  -359.064719    4      1      
iter:  11  21:16:12  -1.89  -1.45  -360.652882    37     1      
iter:  12  21:20:56  -2.02  -1.46  -361.915263    35     1      
iter:  13  21:25:41  -1.76  -1.48  -363.100820    3      1      
iter:  14  21:30:25  -2.17  -1.47  -355.600093    4      1      
iter:  15  21:35:08  -2.19  -1.54  -354.104576    4      1      
iter:  16  21:39:52  -2.42  -1.63  -354.691997    3      1      
iter:  17  21:44:37  -2.36  -1.63  -353.544369    37     1      
iter:  18  21:49:20  -2.08  -1.71  -352.451943    4      1      
iter:  19  21:54:03  -2.00  -1.96  -352.535843    3      1      
iter:  20  21:58:48  -2.33  -2.09  -352.241794    4      1      
iter:  21  22:03:32  -2.66  -2.18  -352.072110    3      1      
iter:  22  22:08:17  -2.93  -2.35  -351.937508    3      1      
iter:  23  22:13:01  -3.05  -2.52  -351.943183    3      1      
iter:  24  22:17:45  -3.31  -2.55  -352.008263    3      1      
iter:  25  22:22:29  -3.59  -2.41  -351.922027    3      1      
iter:  26  22:27:12  -3.77  -2.68  -351.950369    3      1      
iter:  27  22:31:56  -3.38  -2.57  -351.909585    3      1      
iter:  28  22:36:40  -3.85  -2.84  -351.907469    3      1      
iter:  29  22:41:24  -3.73  -3.12  -351.907086    2      1      
iter:  30  22:46:08  -4.27  -3.11  -351.904685    3      1      
iter:  31  22:50:53  -4.43  -3.17  -351.906992    3      1      
iter:  32  22:55:38  -4.52  -3.11  -351.904843    2      1      
iter:  33  23:00:22  -4.56  -3.25  -351.904005    2      1      
iter:  34  23:05:08  -4.42  -3.32  -351.905996    3      1      
iter:  35  23:09:53  -4.84  -3.44  -351.903040    3      1      
iter:  36  23:14:37  -5.09  -3.54  -351.904127    3      1      
iter:  37  23:19:20  -5.21  -3.66  -351.904116    2      1      
iter:  38  23:24:04  -5.47  -3.70  -351.904206    2      1      
iter:  39  23:28:47  -5.56  -3.80  -351.903689    2      1      
iter:  40  23:33:32  -5.74  -4.01  -351.904813    3      1      
iter:  41  23:38:17  -5.80  -3.89  -351.904287    2      1      
iter:  42  23:43:02  -6.02  -4.40  -351.904320    2      1      
iter:  43  23:47:46  -6.16  -4.47  -351.904368    2      1      
iter:  44  23:52:31  -6.32  -4.45  -351.904395    2      1      
iter:  45  23:57:15  -6.49  -4.58  -351.904358    2      1      
iter:  46  00:01:59  -6.66  -4.62  -351.904512    2      1      
iter:  47  00:06:44  -6.82  -4.52  -351.904367    2      1      
iter:  48  00:11:28  -6.89  -4.70  -351.904310    2      1      
iter:  49  00:16:12  -7.08  -4.65  -351.904358    2      1      
iter:  50  00:20:57  -7.20  -4.78  -351.904326    2      1      
iter:  51  00:25:41  -7.34  -4.81  -351.904286    2      1      
iter:  52  00:30:25  -7.49  -4.82  -351.904327    2      1      

Converged after 52 iterations.

Dipole moment: (-56.965187, -50.356899, 1.110814) |e|*Ang

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

Kinetic:        +46.076960
Potential:     -257.040019
External:        +0.000000
XC:            -162.117834
Entropy (-ST):   -2.225625
Local:          +22.289379
--------------------------
Free energy:   -353.017139
Extrapolated:  -351.904327

Fermi level: -5.92441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96265    0.13210
  0   346     -5.95379    0.12732
  0   347     -5.92596    0.11197
  0   348     -5.88031    0.08700

  1   345     -5.91774    0.21481
  1   346     -5.89654    0.19145
  1   347     -5.88769    0.18188
  1   348     -5.88444    0.17839



Forces in eV/Ang:
  0 O    -0.00019   -0.02099    0.87747
  1 Pd   -0.00006    0.00142   -0.13254
  2 Pd   -0.00031    0.03971    0.34775
  3 O    -1.44261   -0.00062   -0.73695
  4 O     1.44258   -0.00059   -0.73696
  5 O     0.00026   -0.00383   -1.18899
  6 O     0.00062    0.00412    1.09349
  7 Pd    0.00097   -0.02103    0.28495
  8 Pd    0.00183   -0.03671    0.56603
  9 O    -1.16514    0.00191    0.04683
 10 O     1.16482    0.00054    0.04611
 11 O    -0.00385    0.02624   -0.36967
 12 O    -0.00543    0.23006   -0.13175
 13 Pd    0.00250   -0.04624   -0.08167
 14 Pd    0.00032    0.09497   -0.01533
 15 O     0.04995   -0.02052    0.00931
 16 O    -0.04154   -0.01814    0.01632
 17 O     0.00039    0.00512   -0.08640
 18 O     0.00970   -0.02999    0.01347
 19 Pd   -0.00889    0.04215   -0.23845
 20 Pd    0.00123    0.08135   -0.06008
 21 O    -0.12459   -0.33231    0.55150
 22 O     0.13371   -0.34575    0.55950
 23 O    -0.00137   -0.02804    0.15200
 24 O     0.00013   -0.00082    0.85675
 25 Pd    0.00013   -0.03675   -0.12795
 26 Pd   -0.00014   -0.00117    0.34422
 27 O    -1.45170    0.01386   -0.73571
 28 O     1.45164    0.01377   -0.73570
 29 O    -0.00149   -0.03498   -1.16618
 30 O     0.00028   -0.00135    1.15466
 31 Pd   -0.00018   -0.02640    0.24371
 32 Pd   -0.00051    0.11391    0.59281
 33 O    -1.21718   -0.01376    0.10759
 34 O     1.21761   -0.01020    0.10850
 35 O     0.00115   -0.00905   -0.37119
 36 O     0.02082   -0.18934   -0.13269
 37 Pd   -0.00124    0.01194   -0.15216
 38 Pd   -0.00013   -0.02558   -0.01016
 39 O    -0.04574   -0.01837    0.00688
 40 O     0.04582   -0.01928    0.00976
 41 O    -0.00075   -0.00432   -0.14313
 42 O     0.00195    0.00330    0.01366
 43 Pd    0.00010   -0.00194   -0.09354
 44 Pd   -0.00342   -0.14419   -0.10750
 45 O    -0.03953   -0.03092    0.02878
 46 O     0.04961   -0.02521    0.04551
 47 O    -0.00077    0.03381    0.26811
 48 O    -0.00011    0.01737    0.88062
 49 Pd    0.00048    0.04652   -0.13268
 50 Pd   -0.00014   -0.03934    0.35102
 51 O    -1.45085   -0.01284   -0.73555
 52 O     1.45086   -0.01280   -0.73554
 53 O    -0.00016    0.01117   -1.17879
 54 O     0.00014    0.00026    1.08349
 55 Pd   -0.00014    0.03681    0.26419
 56 Pd    0.00070   -0.00316    0.48689
 57 O    -1.19423    0.02249    0.06452
 58 O     1.19567    0.02001    0.06580
 59 O    -0.00458    0.01183   -0.37564
 60 O     0.00115   -0.01417    0.24872
 61 Pd   -0.00054    0.01661   -0.08945
 62 Pd   -0.00323   -0.00001    0.00587
 63 O     0.04069    0.00361    0.00570
 64 O    -0.03747    0.00336    0.00781
 65 O    -0.00247    0.02310   -0.16837
 66 O     0.00470    0.00335    0.01193
 67 Pd    0.00458    0.03129   -0.30361
 68 Pd   -0.01820   -0.07872   -1.64632
 69 O    -0.11346    0.29082    0.53382
 70 O     0.11361    0.32453    0.55728
 71 O    -0.00435   -0.02344    0.24551
 72 N    -0.00970   -0.06598    0.09401
 73 N    -0.05001   -0.09325    0.35100
 74 O     0.04436    0.23232   -0.52746
 75 O     0.02462    0.10005    0.10871

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                  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             
          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      3.236803    7.166080   24.769907    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247289    4.973689   24.320025    ( 0.0000,  0.0000,  0.0000)
  74 O      3.165426    4.426148   25.309601    ( 0.0000,  0.0000,  0.0000)
  75 O      3.275929    7.961298   23.945162    ( 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  00:51:33  -3.17   +inf  -352.882754    4      1      
iter:   2  00:56:19  -1.91  -2.11  -380.910572    36     1      
iter:   3  01:01:03  -2.30  -1.34  -352.452713    35     1      
iter:   4  01:05:47  -3.01  -2.13  -352.110950    4      1      
iter:   5  01:10:31  -3.26  -2.44  -352.048161    3      1      
iter:   6  01:15:16  -3.88  -2.49  -351.933769    3      1      
iter:   7  01:20:02  -4.47  -2.75  -351.911442    3      1      
iter:   8  01:24:48  -4.43  -3.03  -351.906776    3      1      
iter:   9  01:29:33  -4.96  -3.38  -351.908497    3      1      
iter:  10  01:34:19  -5.15  -3.17  -351.905871    3      1      
iter:  11  01:39:04  -5.23  -3.36  -351.906295    3      1      
iter:  12  01:43:49  -5.37  -3.47  -351.904110    3      1      
iter:  13  01:48:33  -5.29  -3.68  -351.904116    3      1      
iter:  14  01:53:18  -5.09  -3.76  -351.903864    2      1      
iter:  15  01:58:02  -5.74  -3.89  -351.902664    3      1      
iter:  16  02:02:47  -5.68  -3.80  -351.902984    2      1      
iter:  17  02:07:31  -6.23  -4.10  -351.903142    2      1      
iter:  18  02:12:16  -6.33  -4.24  -351.903029    2      1      
iter:  19  02:17:00  -6.55  -4.14  -351.902970    2      1      
iter:  20  02:21:44  -7.06  -4.52  -351.903119    2      1      
iter:  21  02:26:29  -7.27  -4.45  -351.902861    2      1      
iter:  22  02:31:13  -7.26  -4.48  -351.903094    2      1      
iter:  23  02:35:51  -7.28  -4.55  -351.903259    2      1      
iter:  24  02:40:28  -7.45  -4.39  -351.903250    2      1      

Converged after 24 iterations.

Dipole moment: (-56.965858, -50.371727, 1.146765) |e|*Ang

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

Kinetic:        +47.113519
Potential:     -257.773313
External:        +0.000000
XC:            -162.432835
Entropy (-ST):   -2.225068
Local:          +22.301913
--------------------------
Free energy:   -353.015784
Extrapolated:  -351.903250

Fermi level: -5.89361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.93143    0.13188
  0   346     -5.92297    0.12731
  0   347     -5.89509    0.11194
  0   348     -5.84962    0.08706

  1   345     -5.88703    0.21491
  1   346     -5.86592    0.19166
  1   347     -5.85706    0.18206
  1   348     -5.85356    0.17831



Forces in eV/Ang:
  0 O    -0.00019   -0.02098    0.87790
  1 Pd   -0.00006    0.00138   -0.13038
  2 Pd   -0.00031    0.03970    0.34846
  3 O    -1.44190   -0.00062   -0.73652
  4 O     1.44187   -0.00059   -0.73653
  5 O     0.00027   -0.00380   -1.19004
  6 O     0.00063    0.00407    1.09749
  7 Pd    0.00098   -0.02103    0.28696
  8 Pd    0.00183   -0.03680    0.56826
  9 O    -1.16507    0.00194    0.04757
 10 O     1.16474    0.00057    0.04687
 11 O    -0.00386    0.02619   -0.36773
 12 O    -0.00544    0.22925   -0.13271
 13 Pd    0.00252   -0.04598   -0.08067
 14 Pd    0.00031    0.09497   -0.01567
 15 O     0.04996   -0.02048    0.00888
 16 O    -0.04156   -0.01811    0.01593
 17 O     0.00027    0.00540   -0.08472
 18 O     0.00974   -0.02992    0.01330
 19 Pd   -0.00887    0.04117   -0.24111
 20 Pd    0.00129    0.07769   -0.06513
 21 O    -0.12452   -0.33242    0.54967
 22 O     0.13360   -0.34585    0.55775
 23 O    -0.00136   -0.02608    0.15533
 24 O     0.00013   -0.00083    0.85719
 25 Pd    0.00013   -0.03669   -0.12579
 26 Pd   -0.00014   -0.00116    0.34496
 27 O    -1.45099    0.01389   -0.73531
 28 O     1.45094    0.01380   -0.73530
 29 O    -0.00150   -0.03500   -1.16723
 30 O     0.00029   -0.00128    1.15859
 31 Pd   -0.00018   -0.02637    0.24573
 32 Pd   -0.00051    0.11391    0.59485
 33 O    -1.21717   -0.01372    0.10840
 34 O     1.21760   -0.01015    0.10931
 35 O     0.00116   -0.00903   -0.36928
 36 O     0.02082   -0.18875   -0.13336
 37 Pd   -0.00126    0.01256   -0.15095
 38 Pd   -0.00013   -0.02545   -0.01038
 39 O    -0.04568   -0.01834    0.00646
 40 O     0.04576   -0.01927    0.00933
 41 O    -0.00057   -0.00454   -0.14290
 42 O     0.00196    0.00347    0.01320
 43 Pd    0.00003   -0.00300   -0.09741
 44 Pd   -0.00317   -0.14038   -0.11290
 45 O    -0.03906   -0.03006    0.03139
 46 O     0.04914   -0.02425    0.04817
 47 O    -0.00052    0.03257    0.27630
 48 O    -0.00011    0.01737    0.88107
 49 Pd    0.00049    0.04650   -0.13055
 50 Pd   -0.00014   -0.03934    0.35173
 51 O    -1.45015   -0.01287   -0.73513
 52 O     1.45015   -0.01283   -0.73512
 53 O    -0.00016    0.01116   -1.18012
 54 O     0.00014    0.00024    1.08751
 55 Pd   -0.00014    0.03678    0.26620
 56 Pd    0.00070   -0.00306    0.48949
 57 O    -1.19414    0.02241    0.06529
 58 O     1.19558    0.01993    0.06657
 59 O    -0.00463    0.01187   -0.37367
 60 O     0.00114   -0.01383    0.24742
 61 Pd   -0.00052    0.01575   -0.08838
 62 Pd   -0.00327   -0.00009    0.00537
 63 O     0.04070    0.00354    0.00533
 64 O    -0.03750    0.00331    0.00747
 65 O    -0.00248    0.02310   -0.16515
 66 O     0.00527    0.00308    0.01207
 67 Pd    0.00453    0.03351   -0.30624
 68 Pd   -0.01816   -0.07975   -1.64132
 69 O    -0.11291    0.29032    0.53349
 70 O     0.11292    0.32391    0.55713
 71 O    -0.00433   -0.02418    0.24568
 72 N    -0.01267    0.00724    0.05593
 73 N     0.02745    0.46778   -0.77466
 74 O    -0.04513   -0.35786    0.58294
 75 O     0.02384    0.04356    0.15855

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                  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             
          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      3.237386    7.164760   24.769768    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247319    4.976311   24.314867    ( 0.0000,  0.0000,  0.0000)
  74 O      3.164709    4.422690   25.310759    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276000    7.961628   23.946504    ( 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  03:09:28  -3.37   +inf  -352.576772    4      1      
iter:   2  03:14:12  -2.05  -2.14  -375.356722    34     1      
iter:   3  03:18:56  -2.31  -1.43  -352.760944    4      1      
iter:   4  03:23:40  -2.91  -2.22  -352.563675    3      1      
iter:   5  03:28:23  -3.15  -2.16  -352.064401    4      1      
iter:   6  03:33:08  -3.82  -2.48  -351.917569    3      1      
iter:   7  03:37:53  -4.27  -3.33  -351.929101    3      1      
iter:   8  03:42:37  -4.58  -3.06  -351.914127    3      1      
iter:   9  03:47:21  -4.93  -3.33  -351.910282    3      1      
iter:  10  03:52:04  -5.19  -3.50  -351.913922    3      1      
iter:  11  03:56:48  -5.65  -3.30  -351.909111    3      1      
iter:  12  04:01:31  -6.01  -3.49  -351.909657    3      1      
iter:  13  04:06:14  -6.13  -3.77  -351.909216    2      1      
iter:  14  04:10:58  -5.43  -3.70  -351.907890    3      1      
iter:  15  04:15:41  -5.53  -3.82  -351.906927    2      1      
iter:  16  04:20:24  -5.75  -4.00  -351.906738    1      1      
iter:  17  04:25:08  -6.27  -4.42  -351.907166    2      1      
iter:  18  04:29:51  -6.54  -4.24  -351.906765    2      1      
iter:  19  04:34:34  -6.63  -4.37  -351.906670    2      1      
iter:  20  04:39:17  -7.33  -4.59  -351.906883    2      1      
iter:  21  04:44:00  -7.43  -4.58  -351.906779    2      1      

Converged after 21 iterations.

Dipole moment: (-56.965623, -50.365177, 1.120100) |e|*Ang

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

Kinetic:        +45.868286
Potential:     -256.751574
External:        +0.000000
XC:            -162.178403
Entropy (-ST):   -2.225755
Local:          +22.267791
--------------------------
Free energy:   -353.019656
Extrapolated:  -351.906779

Fermi level: -5.91649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95442    0.13193
  0   346     -5.94572    0.12723
  0   347     -5.91780    0.11184
  0   348     -5.87207    0.08683

  1   345     -5.90981    0.21480
  1   346     -5.88876    0.19161
  1   347     -5.87988    0.18199
  1   348     -5.87645    0.17831



Forces in eV/Ang:
  0 O    -0.00019   -0.02092    0.87638
  1 Pd   -0.00006    0.00133   -0.12998
  2 Pd   -0.00031    0.03981    0.34734
  3 O    -1.44026   -0.00067   -0.73606
  4 O     1.44024   -0.00064   -0.73607
  5 O     0.00026   -0.00379   -1.18881
  6 O     0.00062    0.00423    1.09596
  7 Pd    0.00097   -0.02112    0.28650
  8 Pd    0.00183   -0.03656    0.56684
  9 O    -1.16408    0.00184    0.04716
 10 O     1.16376    0.00047    0.04646
 11 O    -0.00385    0.02638   -0.36770
 12 O    -0.00545    0.22995   -0.13352
 13 Pd    0.00251   -0.04630   -0.08114
 14 Pd    0.00032    0.09501   -0.01548
 15 O     0.05022   -0.02058    0.00950
 16 O    -0.04182   -0.01818    0.01651
 17 O     0.00036    0.00531   -0.08452
 18 O     0.00969   -0.03010    0.01242
 19 Pd   -0.00884    0.04069   -0.24222
 20 Pd    0.00126    0.07988   -0.06093
 21 O    -0.12487   -0.33345    0.55011
 22 O     0.13398   -0.34682    0.55819
 23 O    -0.00136   -0.02776    0.15126
 24 O     0.00013   -0.00080    0.85578
 25 Pd    0.00013   -0.03649   -0.12534
 26 Pd   -0.00014   -0.00111    0.34390
 27 O    -1.44938    0.01401   -0.73476
 28 O     1.44933    0.01392   -0.73476
 29 O    -0.00149   -0.03499   -1.16610
 30 O     0.00027   -0.00127    1.15670
 31 Pd   -0.00018   -0.02616    0.24524
 32 Pd   -0.00051    0.11392    0.59355
 33 O    -1.21617   -0.01355    0.10798
 34 O     1.21660   -0.00999    0.10889
 35 O     0.00115   -0.00898   -0.36928
 36 O     0.02085   -0.18925   -0.13421
 37 Pd   -0.00125    0.01255   -0.15177
 38 Pd   -0.00014   -0.02538   -0.01037
 39 O    -0.04555   -0.01821    0.00700
 40 O     0.04563   -0.01913    0.00985
 41 O    -0.00067   -0.00407   -0.14235
 42 O     0.00195    0.00359    0.01260
 43 Pd    0.00003   -0.00204   -0.09824
 44 Pd   -0.00331   -0.14402   -0.10994
 45 O    -0.03965   -0.03039    0.02782
 46 O     0.04972   -0.02472    0.04454
 47 O    -0.00073    0.03343    0.26727
 48 O    -0.00011    0.01727    0.87958
 49 Pd    0.00048    0.04633   -0.13006
 50 Pd   -0.00014   -0.03950    0.35063
 51 O    -1.44856   -0.01293   -0.73455
 52 O     1.44856   -0.01290   -0.73454
 53 O    -0.00016    0.01115   -1.17880
 54 O     0.00013    0.00006    1.08587
 55 Pd   -0.00015    0.03667    0.26573
 56 Pd    0.00071   -0.00335    0.48780
 57 O    -1.19318    0.02235    0.06488
 58 O     1.19463    0.01987    0.06616
 59 O    -0.00459    0.01163   -0.37366
 60 O     0.00114   -0.01417    0.24719
 61 Pd   -0.00053    0.01627   -0.08922
 62 Pd   -0.00320   -0.00025    0.00546
 63 O     0.04098    0.00351    0.00585
 64 O    -0.03777    0.00325    0.00796
 65 O    -0.00240    0.02241   -0.16688
 66 O     0.00490    0.00320    0.01112
 67 Pd    0.00454    0.03293   -0.30846
 68 Pd   -0.01801   -0.07774   -1.64172
 69 O    -0.11366    0.29208    0.53293
 70 O     0.11381    0.32571    0.55640
 71 O    -0.00442   -0.02354    0.24225
 72 N    -0.01749    0.04530    0.05969
 73 N    -0.01777    0.06580   -0.05346
 74 O     0.01332    0.04406   -0.12097
 75 O     0.02180    0.02126    0.17125

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                  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             
          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      3.238155    7.163894   24.769364    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247167    4.977242   24.311607    ( 0.0000,  0.0000,  0.0000)
  74 O      3.164016    4.420214   25.308738    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276027    7.961383   23.948689    ( 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  05:09:28  -3.99   +inf  -351.954361    3      1      
iter:   2  05:14:14  -3.04  -2.65  -355.091220    3      1      
iter:   3  05:18:58  -3.34  -1.81  -351.923771    3      1      
iter:   4  05:23:40  -4.00  -2.93  -351.920444    3      1      
iter:   5  05:28:24  -4.79  -3.20  -351.910450    3      1      
iter:   6  05:33:07  -4.95  -3.22  -351.906585    3      1      
iter:   7  05:37:50  -5.78  -3.56  -351.907856    3      1      
iter:   8  05:42:34  -6.14  -4.14  -351.907402    2      1      
iter:   9  05:47:17  -6.51  -4.43  -351.907226    2      1      
iter:  10  05:52:00  -6.39  -4.35  -351.907582    2      1      
iter:  11  05:56:44  -6.03  -4.29  -351.907228    2      1      
iter:  12  06:01:27  -6.64  -4.12  -351.907096    2      1      
iter:  13  06:06:10  -6.57  -4.14  -351.907183    2      1      
iter:  14  06:10:53  -6.76  -4.67  -351.907130    2      1      
iter:  15  06:15:37  -7.05  -4.80  -351.906952    2      1      
iter:  16  06:20:14  -7.50  -4.82  -351.907114    2      1      

Converged after 16 iterations.

Dipole moment: (-56.965417, -50.359640, 1.114748) |e|*Ang

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

Kinetic:        +45.700223
Potential:     -256.627060
External:        +0.000000
XC:            -162.150291
Entropy (-ST):   -2.225540
Local:          +22.282784
--------------------------
Free energy:   -353.019884
Extrapolated:  -351.907114

Fermi level: -5.92123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95947    0.13210
  0   346     -5.95054    0.12728
  0   347     -5.92269    0.11192
  0   348     -5.87659    0.08672

  1   345     -5.91461    0.21487
  1   346     -5.89343    0.19153
  1   347     -5.88452    0.18189
  1   348     -5.88114    0.17827



Forces in eV/Ang:
  0 O    -0.00019   -0.02098    0.87662
  1 Pd   -0.00006    0.00142   -0.13189
  2 Pd   -0.00031    0.03970    0.34738
  3 O    -1.44162   -0.00062   -0.73647
  4 O     1.44160   -0.00060   -0.73648
  5 O     0.00027   -0.00385   -1.18905
  6 O     0.00062    0.00412    1.09456
  7 Pd    0.00097   -0.02104    0.28514
  8 Pd    0.00183   -0.03660    0.56628
  9 O    -1.16469    0.00192    0.04675
 10 O     1.16436    0.00055    0.04604
 11 O    -0.00385    0.02624   -0.36870
 12 O    -0.00544    0.23006   -0.13244
 13 Pd    0.00252   -0.04677   -0.08109
 14 Pd    0.00032    0.09499   -0.01474
 15 O     0.05038   -0.02056    0.00939
 16 O    -0.04198   -0.01817    0.01642
 17 O     0.00036    0.00512   -0.08414
 18 O     0.00968   -0.02995    0.01295
 19 Pd   -0.00885    0.04140   -0.23956
 20 Pd    0.00125    0.08055   -0.06206
 21 O    -0.12455   -0.33343    0.55072
 22 O     0.13372   -0.34685    0.55874
 23 O    -0.00140   -0.02817    0.15103
 24 O     0.00013   -0.00080    0.85594
 25 Pd    0.00013   -0.03665   -0.12730
 26 Pd   -0.00014   -0.00116    0.34387
 27 O    -1.45072    0.01389   -0.73521
 28 O     1.45067    0.01380   -0.73521
 29 O    -0.00149   -0.03498   -1.16632
 30 O     0.00028   -0.00134    1.15563
 31 Pd   -0.00018   -0.02633    0.24391
 32 Pd   -0.00051    0.11371    0.59321
 33 O    -1.21677   -0.01371    0.10754
 34 O     1.21721   -0.01015    0.10845
 35 O     0.00116   -0.00906   -0.37022
 36 O     0.02081   -0.18959   -0.13335
 37 Pd   -0.00125    0.01240   -0.15168
 38 Pd   -0.00015   -0.02554   -0.00946
 39 O    -0.04538   -0.01836    0.00691
 40 O     0.04547   -0.01927    0.00979
 41 O    -0.00067   -0.00389   -0.14183
 42 O     0.00192    0.00338    0.01298
 43 Pd    0.00000   -0.00231   -0.09549
 44 Pd   -0.00333   -0.14499   -0.10760
 45 O    -0.03868   -0.03129    0.02709
 46 O     0.04881   -0.02560    0.04375
 47 O    -0.00074    0.03367    0.26738
 48 O    -0.00011    0.01735    0.87977
 49 Pd    0.00048    0.04641   -0.13205
 50 Pd   -0.00014   -0.03934    0.35062
 51 O    -1.44989   -0.01286   -0.73504
 52 O     1.44989   -0.01283   -0.73503
 53 O    -0.00016    0.01120   -1.17891
 54 O     0.00014    0.00024    1.08455
 55 Pd   -0.00014    0.03676    0.26439
 56 Pd    0.00071   -0.00312    0.48712
 57 O    -1.19377    0.02243    0.06440
 58 O     1.19521    0.01995    0.06568
 59 O    -0.00459    0.01184   -0.37467
 60 O     0.00114   -0.01402    0.24853
 61 Pd   -0.00052    0.01701   -0.08920
 62 Pd   -0.00323   -0.00006    0.00641
 63 O     0.04122    0.00363    0.00582
 64 O    -0.03801    0.00338    0.00795
 65 O    -0.00240    0.02205   -0.16718
 66 O     0.00476    0.00321    0.01164
 67 Pd    0.00457    0.03222   -0.30553
 68 Pd   -0.01803   -0.07451   -1.64369
 69 O    -0.11294    0.29283    0.53215
 70 O     0.11305    0.32651    0.55554
 71 O    -0.00449   -0.02308    0.24310
 72 N    -0.02725   -0.05065    0.14886
 73 N    -0.02850   -0.02120    0.18047
 74 O     0.03442    0.19290   -0.32824
 75 O     0.02432    0.09354    0.08054

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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             
          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      3.240761    7.159420   24.769189    ( 0.0000,  0.0000,  0.0000)
  73 N      3.246475    4.978885   24.303889    ( 0.0000,  0.0000,  0.0000)
  74 O      3.161861    4.413742   25.298392    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276131    7.961457   23.954892    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:59:50  -3.14   +inf  -351.907515    3      1      
iter:   2  07:04:35  -3.86  -3.46  -351.939758    3      1      
iter:   3  07:09:19  -4.21  -2.89  -351.923697    3      1      
iter:   4  07:14:03  -4.44  -2.86  -351.916727    3      1      
iter:   5  07:18:47  -4.72  -3.02  -351.908971    3      1      
iter:   6  07:23:31  -5.17  -3.90  -351.907370    3      1      
iter:   7  07:28:16  -5.53  -3.91  -351.908170    3      1      
iter:   8  07:32:59  -5.67  -4.01  -351.907995    2      1      
iter:   9  07:37:43  -5.85  -4.01  -351.907785    2      1      
iter:  10  07:42:27  -6.13  -4.41  -351.908005    2      1      
iter:  11  07:47:12  -6.35  -4.17  -351.908023    2      1      
iter:  12  07:51:55  -6.62  -4.37  -351.907433    2      1      
iter:  13  07:56:39  -6.67  -4.30  -351.908106    2      1      
iter:  14  08:01:23  -6.62  -4.38  -351.907852    2      1      
iter:  15  08:06:06  -6.56  -4.42  -351.908025    2      1      
iter:  16  08:10:50  -6.75  -4.42  -351.907804    2      1      
iter:  17  08:15:33  -7.12  -4.70  -351.907977    2      1      
iter:  18  08:20:18  -7.19  -4.70  -351.907807    2      1      
iter:  19  08:24:55  -8.00  -4.78  -351.907934    2      1      

Converged after 19 iterations.

Dipole moment: (-56.965572, -50.355987, 1.110042) |e|*Ang

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

Kinetic:        +45.676870
Potential:     -256.614425
External:        +0.000000
XC:            -162.145231
Entropy (-ST):   -2.225461
Local:          +22.287583
--------------------------
Free energy:   -353.020664
Extrapolated:  -351.907934

Fermi level: -5.92500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96366    0.13232
  0   346     -5.95434    0.12729
  0   347     -5.92652    0.11196
  0   348     -5.87971    0.08637

  1   345     -5.91838    0.21487
  1   346     -5.89723    0.19157
  1   347     -5.88827    0.18187
  1   348     -5.88477    0.17812



Forces in eV/Ang:
  0 O    -0.00019   -0.02099    0.87752
  1 Pd   -0.00006    0.00146   -0.13161
  2 Pd   -0.00031    0.03971    0.34827
  3 O    -1.44185   -0.00062   -0.73628
  4 O     1.44183   -0.00060   -0.73630
  5 O     0.00027   -0.00385   -1.18922
  6 O     0.00062    0.00416    1.09422
  7 Pd    0.00097   -0.02104    0.28554
  8 Pd    0.00182   -0.03642    0.56667
  9 O    -1.16485    0.00192    0.04679
 10 O     1.16453    0.00054    0.04608
 11 O    -0.00385    0.02626   -0.36894
 12 O    -0.00543    0.23050   -0.13242
 13 Pd    0.00254   -0.04782   -0.08130
 14 Pd    0.00032    0.09507   -0.01516
 15 O     0.05038   -0.02051    0.00908
 16 O    -0.04198   -0.01812    0.01612
 17 O     0.00036    0.00502   -0.08429
 18 O     0.00971   -0.02996    0.01297
 19 Pd   -0.00877    0.04183   -0.23933
 20 Pd    0.00122    0.08130   -0.06334
 21 O    -0.12487   -0.33418    0.55051
 22 O     0.13412   -0.34765    0.55830
 23 O    -0.00143   -0.02832    0.15004
 24 O     0.00013   -0.00079    0.85682
 25 Pd    0.00012   -0.03662   -0.12701
 26 Pd   -0.00014   -0.00116    0.34465
 27 O    -1.45095    0.01391   -0.73500
 28 O     1.45090    0.01382   -0.73500
 29 O    -0.00149   -0.03493   -1.16653
 30 O     0.00028   -0.00135    1.15541
 31 Pd   -0.00018   -0.02631    0.24433
 32 Pd   -0.00050    0.11346    0.59391
 33 O    -1.21692   -0.01370    0.10756
 34 O     1.21736   -0.01014    0.10847
 35 O     0.00115   -0.00907   -0.37036
 36 O     0.02076   -0.19006   -0.13360
 37 Pd   -0.00128    0.01271   -0.15199
 38 Pd   -0.00015   -0.02557   -0.00981
 39 O    -0.04549   -0.01837    0.00656
 40 O     0.04559   -0.01928    0.00945
 41 O    -0.00071   -0.00339   -0.14167
 42 O     0.00194    0.00345    0.01303
 43 Pd   -0.00006   -0.00214   -0.09536
 44 Pd   -0.00331   -0.14700   -0.09965
 45 O    -0.03857   -0.03191    0.02585
 46 O     0.04866   -0.02620    0.04239
 47 O    -0.00061    0.03450    0.26658
 48 O    -0.00011    0.01735    0.88066
 49 Pd    0.00048    0.04632   -0.13178
 50 Pd   -0.00014   -0.03935    0.35145
 51 O    -1.45013   -0.01289   -0.73483
 52 O     1.45013   -0.01285   -0.73482
 53 O    -0.00016    0.01118   -1.17898
 54 O     0.00013    0.00021    1.08429
 55 Pd   -0.00013    0.03675    0.26480
 56 Pd    0.00071   -0.00311    0.48730
 57 O    -1.19391    0.02243    0.06443
 58 O     1.19535    0.01995    0.06571
 59 O    -0.00459    0.01184   -0.37490
 60 O     0.00114   -0.01411    0.24914
 61 Pd   -0.00052    0.01817   -0.09009
 62 Pd   -0.00323   -0.00013    0.00607
 63 O     0.04127    0.00362    0.00543
 64 O    -0.03806    0.00336    0.00756
 65 O    -0.00234    0.02087   -0.16952
 66 O     0.00479    0.00319    0.01149
 67 Pd    0.00461    0.03131   -0.30375
 68 Pd   -0.01784   -0.07029   -1.63499
 69 O    -0.11281    0.29446    0.53235
 70 O     0.11284    0.32812    0.55529
 71 O    -0.00479   -0.02356    0.24361
 72 N    -0.04807   -0.11945    0.28461
 73 N    -0.02953   -0.07792    0.33497
 74 O     0.05798    0.28632   -0.45943
 75 O     0.02948    0.16967   -0.04786

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.243400    7.152980   24.771127    ( 0.0000,  0.0000,  0.0000)
  73 N      3.245703    4.979481   24.298019    ( 0.0000,  0.0000,  0.0000)
  74 O      3.159751    4.407882   25.285112    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276304    7.962680   23.959264    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:10:19  -3.07   +inf  -351.919808    2      1      
iter:   2  09:15:03  -3.69  -3.20  -352.027696    3      1      
iter:   3  09:19:49  -3.86  -2.55  -352.024621    3      1      
iter:   4  09:24:34  -3.99  -2.46  -351.949242    3      1      
iter:   5  09:29:18  -4.34  -2.73  -351.916685    3      1      
iter:   6  09:34:02  -5.05  -3.45  -351.911199    3      1      
iter:   7  09:38:46  -5.44  -3.91  -351.911588    2      1      
iter:   8  09:43:30  -5.60  -3.82  -351.911074    2      1      
iter:   9  09:48:14  -5.44  -3.86  -351.911379    2      1      
iter:  10  09:52:58  -5.64  -4.08  -351.910912    3      1      
iter:  11  09:57:43  -5.88  -4.02  -351.910903    2      1      
iter:  12  10:02:26  -6.23  -4.46  -351.911333    2      1      
iter:  13  10:07:09  -6.32  -4.29  -351.911382    2      1      
iter:  14  10:11:53  -6.73  -4.06  -351.910599    2      1      
iter:  15  10:16:36  -6.38  -4.21  -351.911028    2      1      
iter:  16  10:21:19  -6.43  -4.68  -351.910838    2      1      
iter:  17  10:26:02  -6.61  -4.61  -351.911015    2      1      
iter:  18  10:30:45  -6.98  -4.68  -351.910910    2      1      
iter:  19  10:35:28  -7.35  -4.60  -351.910979    2      1      
iter:  20  10:40:12  -7.55  -4.55  -351.910874    2      1      

Converged after 20 iterations.

Dipole moment: (-56.966040, -50.367805, 1.109150) |e|*Ang

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

Kinetic:        +45.597033
Potential:     -256.548481
External:        +0.000000
XC:            -162.134787
Entropy (-ST):   -2.225726
Local:          +22.288225
--------------------------
Free energy:   -353.023737
Extrapolated:  -351.910874

Fermi level: -5.92560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96425    0.13232
  0   346     -5.95478    0.12721
  0   347     -5.92692    0.11185
  0   348     -5.87985    0.08613

  1   345     -5.91895    0.21485
  1   346     -5.89784    0.19158
  1   347     -5.88880    0.18180
  1   348     -5.88522    0.17797



Forces in eV/Ang:
  0 O    -0.00019   -0.02102    0.87745
  1 Pd   -0.00006    0.00131   -0.13165
  2 Pd   -0.00031    0.03963    0.34812
  3 O    -1.44175   -0.00072   -0.73644
  4 O     1.44173   -0.00070   -0.73646
  5 O     0.00028   -0.00388   -1.18954
  6 O     0.00062    0.00404    1.09526
  7 Pd    0.00097   -0.02116    0.28600
  8 Pd    0.00182   -0.03658    0.56694
  9 O    -1.16481    0.00180    0.04684
 10 O     1.16448    0.00043    0.04613
 11 O    -0.00385    0.02611   -0.36871
 12 O    -0.00545    0.23042   -0.13225
 13 Pd    0.00256   -0.04791   -0.08022
 14 Pd    0.00033    0.09496   -0.01453
 15 O     0.05037   -0.02057    0.00937
 16 O    -0.04197   -0.01818    0.01640
 17 O     0.00033    0.00502   -0.08324
 18 O     0.00972   -0.02995    0.01275
 19 Pd   -0.00862    0.04109   -0.23957
 20 Pd    0.00122    0.07980   -0.06430
 21 O    -0.12560   -0.33418    0.54825
 22 O     0.13486   -0.34768    0.55607
 23 O    -0.00143   -0.02683    0.14996
 24 O     0.00013   -0.00074    0.85675
 25 Pd    0.00012   -0.03657   -0.12710
 26 Pd   -0.00014   -0.00105    0.34447
 27 O    -1.45083    0.01393   -0.73522
 28 O     1.45077    0.01384   -0.73522
 29 O    -0.00149   -0.03490   -1.16694
 30 O     0.00028   -0.00122    1.15640
 31 Pd   -0.00018   -0.02630    0.24479
 32 Pd   -0.00049    0.11352    0.59441
 33 O    -1.21684   -0.01369    0.10757
 34 O     1.21728   -0.01013    0.10848
 35 O     0.00115   -0.00894   -0.37012
 36 O     0.02075   -0.19018   -0.13370
 37 Pd   -0.00131    0.01319   -0.15104
 38 Pd   -0.00015   -0.02545   -0.00917
 39 O    -0.04559   -0.01841    0.00672
 40 O     0.04570   -0.01931    0.00960
 41 O    -0.00069   -0.00331   -0.14168
 42 O     0.00195    0.00356    0.01259
 43 Pd   -0.00014   -0.00245   -0.09510
 44 Pd   -0.00322   -0.14585   -0.09178
 45 O    -0.03901   -0.03213    0.02651
 46 O     0.04909   -0.02637    0.04303
 47 O    -0.00040    0.03333    0.26786
 48 O    -0.00011    0.01732    0.88066
 49 Pd    0.00048    0.04643   -0.13183
 50 Pd   -0.00014   -0.03938    0.35131
 51 O    -1.45004   -0.01281   -0.73497
 52 O     1.45004   -0.01277   -0.73496
 53 O    -0.00016    0.01117   -1.17933
 54 O     0.00013    0.00020    1.08516
 55 Pd   -0.00013    0.03687    0.26527
 56 Pd    0.00071   -0.00304    0.48773
 57 O    -1.19385    0.02254    0.06443
 58 O     1.19529    0.02007    0.06572
 59 O    -0.00460    0.01184   -0.37468
 60 O     0.00114   -0.01409    0.24957
 61 Pd   -0.00050    0.01805   -0.08978
 62 Pd   -0.00323   -0.00016    0.00666
 63 O     0.04136    0.00374    0.00562
 64 O    -0.03817    0.00347    0.00773
 65 O    -0.00222    0.02047   -0.16740
 66 O     0.00490    0.00309    0.01134
 67 Pd    0.00463    0.03221   -0.30238
 68 Pd   -0.01796   -0.06960   -1.62729
 69 O    -0.11280    0.29477    0.52993
 70 O     0.11271    0.32834    0.55287
 71 O    -0.00480   -0.02369    0.24019
 72 N    -0.01806    0.17975    0.04054
 73 N    -0.01768    0.05627    0.04307
 74 O     0.03395    0.06005   -0.23305
 75 O     0.02457   -0.07704    0.18317

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.246356    7.148552   24.772057    ( 0.0000,  0.0000,  0.0000)
  73 N      3.244927    4.980635   24.290631    ( 0.0000,  0.0000,  0.0000)
  74 O      3.157463    4.400302   25.271594    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276531    7.961998   23.965266    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:04:57  -3.04   +inf  -351.944287    3      1      
iter:   2  11:09:41  -3.50  -3.00  -351.985012    4      1      
iter:   3  11:14:26  -3.92  -2.53  -351.940339    4      1      
iter:   4  11:19:09  -4.33  -2.89  -351.927303    3      1      
iter:   5  11:23:55  -4.70  -2.96  -351.913521    3      1      
iter:   6  11:28:40  -5.17  -3.65  -351.913432    3      1      
iter:   7  11:33:24  -5.11  -4.05  -351.913325    2      1      
iter:   8  11:38:07  -5.40  -4.01  -351.913511    2      1      
iter:   9  11:42:51  -5.75  -4.42  -351.913527    2      1      
iter:  10  11:47:35  -6.14  -4.47  -351.913315    2      1      
iter:  11  11:52:20  -6.05  -3.94  -351.914388    3      1      
iter:  12  11:57:05  -6.15  -4.10  -351.913521    3      1      
iter:  13  12:01:48  -6.37  -3.92  -351.913568    2      1      
iter:  14  12:06:32  -6.72  -4.75  -351.913529    1      1      
iter:  15  12:11:15  -7.17  -4.98  -351.913553    2      1      
iter:  16  12:15:58  -7.29  -4.78  -351.913433    2      1      
iter:  17  12:20:42  -8.00  -4.86  -351.913508    2      1      

Converged after 17 iterations.

Dipole moment: (-56.966320, -50.367248, 1.111182) |e|*Ang

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

Kinetic:        +45.768317
Potential:     -256.679698
External:        +0.000000
XC:            -162.180011
Entropy (-ST):   -2.225658
Local:          +22.290713
--------------------------
Free energy:   -353.026337
Extrapolated:  -351.913508

Fermi level: -5.92418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96352    0.13269
  0   346     -5.95350    0.12729
  0   347     -5.92572    0.11197
  0   348     -5.87800    0.08590

  1   345     -5.91757    0.21489
  1   346     -5.89645    0.19162
  1   347     -5.88733    0.18174
  1   348     -5.88358    0.17773



Forces in eV/Ang:
  0 O    -0.00019   -0.02102    0.87745
  1 Pd   -0.00006    0.00152   -0.13144
  2 Pd   -0.00031    0.03968    0.34839
  3 O    -1.44203   -0.00062   -0.73624
  4 O     1.44200   -0.00060   -0.73625
  5 O     0.00028   -0.00391   -1.18901
  6 O     0.00062    0.00410    1.09363
  7 Pd    0.00097   -0.02105    0.28555
  8 Pd    0.00182   -0.03628    0.56659
  9 O    -1.16489    0.00192    0.04689
 10 O     1.16456    0.00055    0.04619
 11 O    -0.00385    0.02620   -0.36893
 12 O    -0.00544    0.23096   -0.13235
 13 Pd    0.00259   -0.04880   -0.08129
 14 Pd    0.00032    0.09515   -0.01540
 15 O     0.05034   -0.02047    0.00915
 16 O    -0.04196   -0.01808    0.01618
 17 O     0.00040    0.00508   -0.08481
 18 O     0.00973   -0.03000    0.01312
 19 Pd   -0.00856    0.04078   -0.23832
 20 Pd    0.00121    0.07976   -0.06374
 21 O    -0.12552   -0.33502    0.55009
 22 O     0.13487   -0.34857    0.55777
 23 O    -0.00148   -0.02731    0.15062
 24 O     0.00013   -0.00079    0.85669
 25 Pd    0.00012   -0.03664   -0.12685
 26 Pd   -0.00014   -0.00118    0.34463
 27 O    -1.45112    0.01388   -0.73495
 28 O     1.45107    0.01379   -0.73496
 29 O    -0.00148   -0.03487   -1.16648
 30 O     0.00028   -0.00134    1.15498
 31 Pd   -0.00018   -0.02634    0.24441
 32 Pd   -0.00048    0.11305    0.59446
 33 O    -1.21694   -0.01374    0.10759
 34 O     1.21738   -0.01018    0.10851
 35 O     0.00115   -0.00907   -0.37022
 36 O     0.02072   -0.19091   -0.13403
 37 Pd   -0.00133    0.01367   -0.15179
 38 Pd   -0.00015   -0.02562   -0.00989
 39 O    -0.04574   -0.01847    0.00656
 40 O     0.04586   -0.01936    0.00945
 41 O    -0.00077   -0.00294   -0.14393
 42 O     0.00193    0.00350    0.01299
 43 Pd   -0.00028   -0.00256   -0.09537
 44 Pd   -0.00309   -0.14742   -0.08413
 45 O    -0.03802   -0.03269    0.02641
 46 O     0.04810   -0.02696    0.04282
 47 O    -0.00032    0.03432    0.26896
 48 O    -0.00011    0.01737    0.88059
 49 Pd    0.00047    0.04628   -0.13170
 50 Pd   -0.00013   -0.03931    0.35145
 51 O    -1.45031   -0.01285   -0.73477
 52 O     1.45031   -0.01281   -0.73476
 53 O    -0.00015    0.01120   -1.17868
 54 O     0.00013    0.00026    1.08379
 55 Pd   -0.00013    0.03680    0.26487
 56 Pd    0.00071   -0.00291    0.48721
 57 O    -1.19390    0.02247    0.06446
 58 O     1.19533    0.01999    0.06574
 59 O    -0.00459    0.01189   -0.37477
 60 O     0.00113   -0.01401    0.25011
 61 Pd   -0.00049    0.01882   -0.09146
 62 Pd   -0.00326   -0.00020    0.00581
 63 O     0.04139    0.00369    0.00534
 64 O    -0.03821    0.00342    0.00746
 65 O    -0.00215    0.01941   -0.17203
 66 O     0.00476    0.00316    0.01177
 67 Pd    0.00463    0.03240   -0.30055
 68 Pd   -0.01793   -0.06446   -1.62071
 69 O    -0.11222    0.29647    0.53118
 70 O     0.11211    0.33007    0.55384
 71 O    -0.00504   -0.02396    0.24175
 72 N    -0.01041    0.08589    0.18077
 73 N    -0.02146    0.10675   -0.04123
 74 O     0.04750    0.08933   -0.14467
 75 O     0.02471   -0.00094    0.07801

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.249952    7.143444   24.774735    ( 0.0000,  0.0000,  0.0000)
  73 N      3.243912    4.980978   24.283273    ( 0.0000,  0.0000,  0.0000)
  74 O      3.155222    4.392656   25.256678    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276746    7.960902   23.970176    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:03:04  -3.00   +inf  -351.960708    3      1      
iter:   2  13:07:48  -3.12  -2.77  -353.815499    4      1      
iter:   3  13:12:31  -3.55  -1.88  -351.918266    4      1      
iter:   4  13:17:15  -4.12  -3.07  -351.931506    3      1      
iter:   5  13:21:57  -4.42  -3.05  -351.921981    3      1      
iter:   6  13:26:41  -4.96  -3.21  -351.915775    3      1      
iter:   7  13:31:24  -5.26  -3.51  -351.916451    3      1      
iter:   8  13:36:07  -5.43  -4.00  -351.916333    2      1      
iter:   9  13:40:51  -5.47  -3.93  -351.915933    2      1      
iter:  10  13:45:34  -5.67  -4.18  -351.916307    2      1      
iter:  11  13:50:19  -6.17  -4.26  -351.916338    2      1      
iter:  12  13:55:03  -6.50  -4.17  -351.915862    2      1      
iter:  13  13:59:48  -6.41  -4.12  -351.916691    2      1      
iter:  14  14:04:32  -6.21  -4.21  -351.915924    2      1      
iter:  15  14:09:17  -6.28  -4.25  -351.916224    2      1      
iter:  16  14:14:02  -6.66  -4.49  -351.916177    2      1      
iter:  17  14:18:46  -7.08  -4.69  -351.916103    2      1      
iter:  18  14:23:31  -7.37  -4.72  -351.916132    2      1      
iter:  19  14:28:15  -7.68  -4.84  -351.916161    2      1      

Converged after 19 iterations.

Dipole moment: (-56.966729, -50.372931, 1.112833) |e|*Ang

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

Kinetic:        +45.898611
Potential:     -256.782070
External:        +0.000000
XC:            -162.210791
Entropy (-ST):   -2.225612
Local:          +22.290895
--------------------------
Free energy:   -353.028967
Extrapolated:  -351.916161

Fermi level: -5.92264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96248    0.13296
  0   346     -5.95194    0.12727
  0   347     -5.92416    0.11196
  0   348     -5.87611    0.08572

  1   345     -5.91606    0.21491
  1   346     -5.89497    0.19168
  1   347     -5.88579    0.18174
  1   348     -5.88197    0.17764



Forces in eV/Ang:
  0 O    -0.00019   -0.02104    0.87732
  1 Pd   -0.00007    0.00147   -0.13119
  2 Pd   -0.00031    0.03965    0.34855
  3 O    -1.44200   -0.00068   -0.73640
  4 O     1.44198   -0.00066   -0.73641
  5 O     0.00029   -0.00396   -1.18909
  6 O     0.00062    0.00407    1.09466
  7 Pd    0.00097   -0.02114    0.28562
  8 Pd    0.00182   -0.03617    0.56673
  9 O    -1.16490    0.00187    0.04683
 10 O     1.16457    0.00050    0.04612
 11 O    -0.00385    0.02615   -0.36894
 12 O    -0.00544    0.23152   -0.13260
 13 Pd    0.00263   -0.04934   -0.08122
 14 Pd    0.00033    0.09521   -0.01543
 15 O     0.05038   -0.02052    0.00894
 16 O    -0.04200   -0.01812    0.01597
 17 O     0.00042    0.00516   -0.08526
 18 O     0.00975   -0.02992    0.01292
 19 Pd   -0.00839    0.04037   -0.23845
 20 Pd    0.00117    0.07904   -0.06406
 21 O    -0.12590   -0.33541    0.54971
 22 O     0.13530   -0.34901    0.55735
 23 O    -0.00149   -0.02650    0.15130
 24 O     0.00013   -0.00073    0.85658
 25 Pd    0.00012   -0.03656   -0.12659
 26 Pd   -0.00014   -0.00110    0.34478
 27 O    -1.45110    0.01391   -0.73512
 28 O     1.45105    0.01382   -0.73512
 29 O    -0.00147   -0.03479   -1.16666
 30 O     0.00028   -0.00126    1.15601
 31 Pd   -0.00019   -0.02628    0.24449
 32 Pd   -0.00047    0.11292    0.59490
 33 O    -1.21694   -0.01371    0.10747
 34 O     1.21739   -0.01016    0.10839
 35 O     0.00115   -0.00901   -0.37020
 36 O     0.02068   -0.19154   -0.13463
 37 Pd   -0.00136    0.01416   -0.15165
 38 Pd   -0.00015   -0.02558   -0.00978
 39 O    -0.04589   -0.01844    0.00630
 40 O     0.04602   -0.01932    0.00920
 41 O    -0.00076   -0.00270   -0.14558
 42 O     0.00191    0.00346    0.01274
 43 Pd   -0.00033   -0.00274   -0.09545
 44 Pd   -0.00313   -0.14786   -0.07776
 45 O    -0.03796   -0.03320    0.02637
 46 O     0.04803   -0.02742    0.04287
 47 O    -0.00007    0.03371    0.27057
 48 O    -0.00011    0.01733    0.88052
 49 Pd    0.00047    0.04626   -0.13143
 50 Pd   -0.00013   -0.03936    0.35164
 51 O    -1.45032   -0.01282   -0.73490
 52 O     1.45031   -0.01278   -0.73488
 53 O    -0.00014    0.01118   -1.17865
 54 O     0.00013    0.00020    1.08475
 55 Pd   -0.00012    0.03683    0.26498
 56 Pd    0.00071   -0.00292    0.48715
 57 O    -1.19390    0.02250    0.06438
 58 O     1.19533    0.02002    0.06566
 59 O    -0.00459    0.01188   -0.37484
 60 O     0.00112   -0.01405    0.25064
 61 Pd   -0.00047    0.01909   -0.09206
 62 Pd   -0.00327   -0.00030    0.00582
 63 O     0.04153    0.00371    0.00506
 64 O    -0.03836    0.00343    0.00717
 65 O    -0.00204    0.01880   -0.17346
 66 O     0.00482    0.00313    0.01173
 67 Pd    0.00468    0.03290   -0.30016
 68 Pd   -0.01812   -0.06207   -1.61873
 69 O    -0.11162    0.29737    0.52938
 70 O     0.11144    0.33090    0.55185
 71 O    -0.00516   -0.02402    0.24070
 72 N    -0.00991    0.16881    0.07617
 73 N    -0.00625    0.19898   -0.30725
 74 O     0.01027   -0.01936    0.01026
 75 O     0.01916   -0.09361    0.15314

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.253537    7.138713   24.777029    ( 0.0000,  0.0000,  0.0000)
  73 N      3.242931    4.981583   24.275061    ( 0.0000,  0.0000,  0.0000)
  74 O      3.152851    4.384705   25.242136    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276955    7.959401   23.975474    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:39:25  -3.00   +inf  -351.930347    3      1      
iter:   2  14:44:08  -3.58  -3.14  -352.246186    3      1      
iter:   3  14:48:52  -3.98  -2.23  -351.920101    3      1      
iter:   4  14:53:36  -4.50  -3.46  -351.924004    3      1      
iter:   5  14:58:20  -4.76  -3.34  -351.919701    3      1      
iter:   6  15:03:03  -5.07  -3.78  -351.918682    3      1      
iter:   7  15:07:47  -5.25  -3.65  -351.919781    3      1      
iter:   8  15:12:31  -5.47  -4.03  -351.919442    2      1      
iter:   9  15:17:15  -5.81  -4.21  -351.919487    2      1      
iter:  10  15:21:59  -6.28  -4.21  -351.919645    2      1      
iter:  11  15:26:44  -6.50  -4.25  -351.919563    2      1      
iter:  12  15:31:27  -6.36  -4.22  -351.918985    2      1      
iter:  13  15:36:11  -6.46  -4.21  -351.919691    2      1      
iter:  14  15:40:54  -6.55  -4.64  -351.919618    2      1      
iter:  15  15:45:37  -6.96  -4.44  -351.919404    2      1      
iter:  16  15:50:21  -7.29  -4.43  -351.919477    2      1      
iter:  17  15:55:04  -7.44  -4.84  -351.919558    2      1      

Converged after 17 iterations.

Dipole moment: (-56.967064, -50.374909, 1.112864) |e|*Ang

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

Kinetic:        +45.983746
Potential:     -256.850052
External:        +0.000000
XC:            -162.230713
Entropy (-ST):   -2.225474
Local:          +22.290198
--------------------------
Free energy:   -353.032296
Extrapolated:  -351.919558

Fermi level: -5.92282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96326    0.13328
  0   346     -5.95212    0.12727
  0   347     -5.92435    0.11196
  0   348     -5.87596    0.08555

  1   345     -5.91632    0.21500
  1   346     -5.89514    0.19166
  1   347     -5.88590    0.18166
  1   348     -5.88208    0.17757



Forces in eV/Ang:
  0 O    -0.00019   -0.02102    0.87741
  1 Pd   -0.00007    0.00166   -0.13171
  2 Pd   -0.00031    0.03967    0.34792
  3 O    -1.44204   -0.00057   -0.73648
  4 O     1.44202   -0.00055   -0.73649
  5 O     0.00030   -0.00397   -1.18933
  6 O     0.00062    0.00411    1.09318
  7 Pd    0.00097   -0.02100    0.28537
  8 Pd    0.00181   -0.03594    0.56649
  9 O    -1.16487    0.00202    0.04676
 10 O     1.16455    0.00064    0.04606
 11 O    -0.00385    0.02615   -0.36861
 12 O    -0.00544    0.23189   -0.13242
 13 Pd    0.00266   -0.05005   -0.08037
 14 Pd    0.00033    0.09526   -0.01460
 15 O     0.05033   -0.02042    0.00927
 16 O    -0.04196   -0.01802    0.01631
 17 O     0.00039    0.00523   -0.08354
 18 O     0.00976   -0.02988    0.01317
 19 Pd   -0.00826    0.04011   -0.23822
 20 Pd    0.00115    0.07828   -0.06508
 21 O    -0.12649   -0.33639    0.54972
 22 O     0.13596   -0.35007    0.55716
 23 O    -0.00155   -0.02661    0.15066
 24 O     0.00013   -0.00077    0.85656
 25 Pd    0.00011   -0.03664   -0.12712
 26 Pd   -0.00014   -0.00121    0.34406
 27 O    -1.45115    0.01381   -0.73516
 28 O     1.45109    0.01372   -0.73517
 29 O    -0.00146   -0.03482   -1.16697
 30 O     0.00028   -0.00141    1.15469
 31 Pd   -0.00019   -0.02641    0.24424
 32 Pd   -0.00046    0.11250    0.59495
 33 O    -1.21691   -0.01382    0.10736
 34 O     1.21736   -0.01027    0.10828
 35 O     0.00115   -0.00915   -0.36983
 36 O     0.02063   -0.19216   -0.13470
 37 Pd   -0.00139    0.01452   -0.15075
 38 Pd   -0.00016   -0.02569   -0.00881
 39 O    -0.04607   -0.01859    0.00653
 40 O     0.04622   -0.01946    0.00944
 41 O    -0.00077   -0.00248   -0.14502
 42 O     0.00189    0.00346    0.01279
 43 Pd   -0.00048   -0.00323   -0.09626
 44 Pd   -0.00303   -0.14857   -0.07082
 45 O    -0.03758   -0.03409    0.02510
 46 O     0.04768   -0.02833    0.04138
 47 O     0.00002    0.03427    0.27067
 48 O    -0.00011    0.01736    0.88048
 49 Pd    0.00046    0.04613   -0.13200
 50 Pd   -0.00013   -0.03926    0.35091
 51 O    -1.45035   -0.01284   -0.73499
 52 O     1.45035   -0.01281   -0.73498
 53 O    -0.00014    0.01124   -1.17877
 54 O     0.00012    0.00031    1.08347
 55 Pd   -0.00012    0.03683    0.26476
 56 Pd    0.00071   -0.00275    0.48665
 57 O    -1.19386    0.02246    0.06427
 58 O     1.19529    0.01999    0.06556
 59 O    -0.00460    0.01202   -0.37449
 60 O     0.00111   -0.01389    0.25162
 61 Pd   -0.00045    0.01967   -0.09180
 62 Pd   -0.00328   -0.00026    0.00666
 63 O     0.04155    0.00375    0.00528
 64 O    -0.03840    0.00347    0.00740
 65 O    -0.00193    0.01815   -0.17155
 66 O     0.00484    0.00308    0.01209
 67 Pd    0.00470    0.03347   -0.29901
 68 Pd   -0.01829   -0.05867   -1.61518
 69 O    -0.11124    0.29925    0.52863
 70 O     0.11096    0.33281    0.55067
 71 O    -0.00540   -0.02426    0.24008
 72 N    -0.03365    0.15070    0.06036
 73 N     0.04565    0.27834   -0.36703
 74 O     0.02449   -0.04698    0.08748
 75 O     0.01006   -0.11203    0.13602

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.257294    7.133473   24.780043    ( 0.0000,  0.0000,  0.0000)
  73 N      3.242747    4.982431   24.266385    ( 0.0000,  0.0000,  0.0000)
  74 O      3.150667    4.375618   25.226573    ( 0.0000,  0.0000,  0.0000)
  75 O      3.277025    7.956428   23.980204    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:29:04  -2.94   +inf  -351.922952    3      1      
iter:   2  16:33:49  -3.70  -3.22  -351.965395    3      1      
iter:   3  16:38:33  -4.09  -2.79  -351.939404    3      1      
iter:   4  16:43:17  -4.52  -2.95  -351.921767    3      1      
iter:   5  16:48:00  -4.78  -3.74  -351.922383    2      1      
iter:   6  16:52:44  -4.96  -3.61  -351.922234    2      1      
iter:   7  16:57:28  -5.00  -3.97  -351.922395    2      1      
iter:   8  17:02:13  -5.43  -4.06  -351.921724    3      1      
iter:   9  17:06:56  -5.56  -3.89  -351.922848    3      1      
iter:  10  17:11:40  -6.27  -4.14  -351.922290    2      1      
iter:  11  17:16:23  -6.30  -4.31  -351.922145    2      1      
iter:  12  17:21:07  -6.31  -4.15  -351.922626    2      1      
iter:  13  17:25:49  -6.33  -4.21  -351.922364    2      1      
iter:  14  17:30:35  -6.25  -4.59  -351.922211    2      1      
iter:  15  17:35:18  -6.63  -4.24  -351.922444    2      1      
iter:  16  17:40:00  -6.94  -4.63  -351.922382    2      1      
iter:  17  17:44:45  -7.29  -4.51  -351.922124    2      1      
iter:  18  17:49:29  -7.67  -4.56  -351.922296    2      1      

Converged after 18 iterations.

Dipole moment: (-56.967200, -50.377388, 1.110549) |e|*Ang

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

Kinetic:        +46.000594
Potential:     -256.862784
External:        +0.000000
XC:            -162.236276
Entropy (-ST):   -2.225619
Local:          +22.288981
--------------------------
Free energy:   -353.035106
Extrapolated:  -351.922296

Fermi level: -5.92440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96566    0.13371
  0   346     -5.95365    0.12725
  0   347     -5.92591    0.11195
  0   348     -5.87733    0.08543

  1   345     -5.91781    0.21490
  1   346     -5.89681    0.19176
  1   347     -5.88753    0.18171
  1   348     -5.88365    0.17756



Forces in eV/Ang:
  0 O    -0.00019   -0.02103    0.87730
  1 Pd   -0.00008    0.00165   -0.13075
  2 Pd   -0.00031    0.03969    0.34877
  3 O    -1.44184   -0.00063   -0.73633
  4 O     1.44182   -0.00062   -0.73634
  5 O     0.00031   -0.00403   -1.18915
  6 O     0.00062    0.00416    1.09498
  7 Pd    0.00097   -0.02111    0.28596
  8 Pd    0.00181   -0.03567    0.56703
  9 O    -1.16495    0.00193    0.04703
 10 O     1.16463    0.00056    0.04633
 11 O    -0.00385    0.02618   -0.36899
 12 O    -0.00545    0.23264   -0.13282
 13 Pd    0.00270   -0.05086   -0.08128
 14 Pd    0.00034    0.09536   -0.01555
 15 O     0.05044   -0.02045    0.00917
 16 O    -0.04208   -0.01804    0.01621
 17 O     0.00042    0.00533   -0.08469
 18 O     0.00976   -0.02979    0.01290
 19 Pd   -0.00812    0.03984   -0.23894
 20 Pd    0.00113    0.07810   -0.06642
 21 O    -0.12641   -0.33689    0.54993
 22 O     0.13597   -0.35064    0.55723
 23 O    -0.00159   -0.02645    0.15040
 24 O     0.00013   -0.00072    0.85653
 25 Pd    0.00011   -0.03651   -0.12613
 26 Pd   -0.00014   -0.00114    0.34488
 27 O    -1.45097    0.01390   -0.73497
 28 O     1.45091    0.01381   -0.73497
 29 O    -0.00145   -0.03472   -1.16690
 30 O     0.00027   -0.00134    1.15646
 31 Pd   -0.00020   -0.02629    0.24483
 32 Pd   -0.00045    0.11231    0.59598
 33 O    -1.21697   -0.01372    0.10753
 34 O     1.21742   -0.01017    0.10846
 35 O     0.00115   -0.00907   -0.37011
 36 O     0.02061   -0.19286   -0.13555
 37 Pd   -0.00143    0.01509   -0.15144
 38 Pd   -0.00016   -0.02564   -0.00968
 39 O    -0.04620   -0.01853    0.00650
 40 O     0.04636   -0.01939    0.00940
 41 O    -0.00078   -0.00221   -0.14727
 42 O     0.00186    0.00342    0.01240
 43 Pd   -0.00060   -0.00327   -0.09737
 44 Pd   -0.00306   -0.14962   -0.06376
 45 O    -0.03677   -0.03491    0.02427
 46 O     0.04687   -0.02905    0.04061
 47 O     0.00033    0.03437    0.27079
 48 O    -0.00011    0.01731    0.88047
 49 Pd    0.00046    0.04601   -0.13104
 50 Pd   -0.00013   -0.03935    0.35174
 51 O    -1.45018   -0.01286   -0.73479
 52 O     1.45018   -0.01282   -0.73477
 53 O    -0.00013    0.01119   -1.17838
 54 O     0.00012    0.00019    1.08526
 55 Pd   -0.00011    0.03682    0.26536
 56 Pd    0.00071   -0.00284    0.48692
 57 O    -1.19392    0.02245    0.06448
 58 O     1.19535    0.01998    0.06577
 59 O    -0.00458    0.01191   -0.37488
 60 O     0.00111   -0.01404    0.25222
 61 Pd   -0.00042    0.02009   -0.09339
 62 Pd   -0.00329   -0.00044    0.00562
 63 O     0.04173    0.00373    0.00511
 64 O    -0.03859    0.00344    0.00722
 65 O    -0.00183    0.01763   -0.17353
 66 O     0.00476    0.00302    0.01190
 67 Pd    0.00475    0.03368   -0.29916
 68 Pd   -0.01846   -0.05602   -1.61630
 69 O    -0.11010    0.30054    0.52641
 70 O     0.10973    0.33402    0.54834
 71 O    -0.00559   -0.02438    0.23938
 72 N    -0.03867    0.18457    0.03214
 73 N     0.06745    0.28662   -0.37323
 74 O     0.03235   -0.05334    0.14931
 75 O     0.00248   -0.13804    0.14681

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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            
          OPd  Pd     O           
        O   O     PdO             
         Pd   O     O             
            Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    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      3.261144    7.128539   24.783215    ( 0.0000,  0.0000,  0.0000)
  73 N      3.242888    4.982865   24.258385    ( 0.0000,  0.0000,  0.0000)
  74 O      3.148697    4.366361   25.210892    ( 0.0000,  0.0000,  0.0000)
  75 O      3.277009    7.952692   23.984876    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:04:47  -2.94   +inf  -351.959116    3      1      
iter:   2  18:09:32  -3.28  -2.90  -352.761258    4      1      
iter:   3  18:14:16  -3.63  -2.05  -351.967986    4      1      
iter:   4  18:18:59  -4.17  -2.71  -351.932123    3      1      
iter:   5  18:23:43  -4.61  -3.11  -351.927240    2      1      
iter:   6  18:28:27  -5.09  -3.70  -351.924267    3      1      
iter:   7  18:33:11  -5.09  -3.67  -351.925317    3      1      
iter:   8  18:37:54  -5.13  -3.76  -351.924875    2      1      
iter:   9  18:42:36  -5.55  -4.03  -351.924722    2      1      
iter:  10  18:47:21  -6.04  -4.35  -351.924741    2      1      
iter:  11  18:52:06  -6.23  -4.07  -351.924982    2      1      
iter:  12  18:56:48  -6.30  -4.17  -351.924086    3      1      
iter:  13  19:01:30  -6.26  -4.15  -351.925147    3      1      
iter:  14  19:06:13  -6.34  -4.13  -351.924655    2      1      
iter:  15  19:10:57  -6.40  -4.49  -351.924873    2      1      
iter:  16  19:15:40  -6.61  -4.30  -351.924565    2      1      
iter:  17  19:20:23  -6.93  -4.64  -351.924829    2      1      
iter:  18  19:25:07  -7.09  -4.45  -351.924599    2      1      
iter:  19  19:29:52  -7.66  -4.59  -351.924710    2      1      

Converged after 19 iterations.

Dipole moment: (-56.967341, -50.379031, 1.111819) |e|*Ang

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

Kinetic:        +46.129810
Potential:     -256.960162
External:        +0.000000
XC:            -162.271932
Entropy (-ST):   -2.225555
Local:          +22.290351
--------------------------
Free energy:   -353.037488
Extrapolated:  -351.924710

Fermi level: -5.92343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96556    0.13417
  0   346     -5.95270    0.12726
  0   347     -5.92499    0.11198
  0   348     -5.87630    0.08540

  1   345     -5.91692    0.21499
  1   346     -5.89588    0.19180
  1   347     -5.88655    0.18170
  1   348     -5.88264    0.17752



Forces in eV/Ang:
  0 O    -0.00019   -0.02105    0.87721
  1 Pd   -0.00008    0.00173   -0.13077
  2 Pd   -0.00031    0.03967    0.34849
  3 O    -1.44190   -0.00063   -0.73633
  4 O     1.44188   -0.00061   -0.73634
  5 O     0.00031   -0.00410   -1.18914
  6 O     0.00062    0.00413    1.09489
  7 Pd    0.00097   -0.02110    0.28570
  8 Pd    0.00181   -0.03543    0.56680
  9 O    -1.16494    0.00196    0.04698
 10 O     1.16461    0.00058    0.04628
 11 O    -0.00385    0.02613   -0.36897
 12 O    -0.00544    0.23357   -0.13322
 13 Pd    0.00273   -0.05169   -0.08110
 14 Pd    0.00034    0.09545   -0.01537
 15 O     0.05045   -0.02044    0.00898
 16 O    -0.04209   -0.01803    0.01602
 17 O     0.00044    0.00535   -0.08448
 18 O     0.00977   -0.02975    0.01292
 19 Pd   -0.00796    0.03966   -0.23806
 20 Pd    0.00108    0.07783   -0.06516
 21 O    -0.12681   -0.33768    0.55078
 22 O     0.13642   -0.35146    0.55805
 23 O    -0.00160   -0.02619    0.15142
 24 O     0.00013   -0.00070    0.85640
 25 Pd    0.00011   -0.03651   -0.12615
 26 Pd   -0.00014   -0.00115    0.34453
 27 O    -1.45102    0.01387   -0.73496
 28 O     1.45096    0.01379   -0.73497
 29 O    -0.00145   -0.03466   -1.16706
 30 O     0.00027   -0.00134    1.15648
 31 Pd   -0.00020   -0.02633    0.24461
 32 Pd   -0.00044    0.11200    0.59620
 33 O    -1.21693   -0.01376    0.10742
 34 O     1.21739   -0.01022    0.10836
 35 O     0.00115   -0.00908   -0.37001
 36 O     0.02058   -0.19381   -0.13645
 37 Pd   -0.00146    0.01550   -0.15112
 38 Pd   -0.00017   -0.02570   -0.00933
 39 O    -0.04646   -0.01858    0.00623
 40 O     0.04663   -0.01943    0.00914
 41 O    -0.00080   -0.00187   -0.14857
 42 O     0.00184    0.00335    0.01227
 43 Pd   -0.00069   -0.00353   -0.09662
 44 Pd   -0.00308   -0.15061   -0.05303
 45 O    -0.03669   -0.03569    0.02399
 46 O     0.04680   -0.02969    0.04047
 47 O     0.00064    0.03435    0.27232
 48 O    -0.00011    0.01732    0.88037
 49 Pd    0.00045    0.04593   -0.13109
 50 Pd   -0.00013   -0.03932    0.35142
 51 O    -1.45024   -0.01283   -0.73479
 52 O     1.45023   -0.01280   -0.73477
 53 O    -0.00013    0.01120   -1.17815
 54 O     0.00011    0.00022    1.08520
 55 Pd   -0.00011    0.03685    0.26514
 56 Pd    0.00072   -0.00278    0.48633
 57 O    -1.19387    0.02247    0.06441
 58 O     1.19529    0.02000    0.06570
 59 O    -0.00459    0.01197   -0.37490
 60 O     0.00110   -0.01404    0.25304
 61 Pd   -0.00040    0.02064   -0.09381
 62 Pd   -0.00329   -0.00048    0.00585
 63 O     0.04178    0.00376    0.00485
 64 O    -0.03865    0.00345    0.00697
 65 O    -0.00173    0.01711   -0.17493
 66 O     0.00480    0.00304    0.01206
 67 Pd    0.00476    0.03403   -0.29788
 68 Pd   -0.01860   -0.05345   -1.61539
 69 O    -0.10950    0.30208    0.52563
 70 O     0.10903    0.33545    0.54746
 71 O    -0.00576   -0.02448    0.23992
 72 N    -0.04169    0.18716    0.06249
 73 N     0.07991    0.31788   -0.52212
 74 O    -0.00023   -0.10950    0.23509
 75 O    -0.00067   -0.11333    0.12581

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.265474    7.123579   24.787740    ( 0.0000,  0.0000,  0.0000)
  73 N      3.243498    4.983179   24.248187    ( 0.0000,  0.0000,  0.0000)
  74 O      3.146311    4.355182   25.194826    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276903    7.947838   23.989329    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:54:16  -2.84   +inf  -351.937422    3      1      
iter:   2  19:58:59  -3.25  -2.87  -353.026050    4      1      
iter:   3  20:03:44  -3.46  -2.03  -352.069834    3      1      
iter:   4  20:08:29  -3.86  -2.48  -351.942186    3      1      
iter:   5  20:13:14  -4.53  -3.01  -351.934861    3      1      
iter:   6  20:17:59  -4.98  -3.48  -351.927799    3      1      
iter:   7  20:22:45  -5.38  -3.75  -351.928786    3      1      
iter:   8  20:27:28  -5.17  -4.12  -351.928707    2      1      
iter:   9  20:32:10  -5.31  -3.84  -351.929393    2      1      
iter:  10  20:36:55  -5.71  -3.66  -351.927981    2      1      
iter:  11  20:41:39  -5.88  -4.30  -351.928506    2      1      
iter:  12  20:46:22  -6.14  -4.32  -351.928224    2      1      
iter:  13  20:51:06  -5.96  -4.48  -351.928170    2      1      
iter:  14  20:55:50  -6.10  -4.65  -351.928214    2      1      
iter:  15  21:00:33  -6.69  -4.60  -351.928227    2      1      
iter:  16  21:05:17  -7.10  -4.43  -351.927952    2      1      
iter:  17  21:10:01  -7.63  -4.63  -351.928129    2      1      

Converged after 17 iterations.

Dipole moment: (-56.967255, -50.378998, 1.105119) |e|*Ang

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

Kinetic:        +45.939868
Potential:     -256.812021
External:        +0.000000
XC:            -162.229058
Entropy (-ST):   -2.225658
Local:          +22.285911
--------------------------
Free energy:   -353.040958
Extrapolated:  -351.928129

Fermi level: -5.92923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.97254    0.13481
  0   346     -5.95847    0.12725
  0   347     -5.93082    0.11199
  0   348     -5.88210    0.08541

  1   345     -5.92270    0.21498
  1   346     -5.90165    0.19177
  1   347     -5.89226    0.18161
  1   348     -5.88848    0.17757



Forces in eV/Ang:
  0 O    -0.00019   -0.02109    0.87725
  1 Pd   -0.00008    0.00180   -0.13105
  2 Pd   -0.00031    0.03959    0.34840
  3 O    -1.44192   -0.00064   -0.73639
  4 O     1.44190   -0.00063   -0.73640
  5 O     0.00031   -0.00417   -1.18919
  6 O     0.00061    0.00407    1.09336
  7 Pd    0.00097   -0.02113    0.28527
  8 Pd    0.00180   -0.03522    0.56666
  9 O    -1.16500    0.00195    0.04688
 10 O     1.16467    0.00057    0.04618
 11 O    -0.00385    0.02604   -0.36888
 12 O    -0.00544    0.23443   -0.13360
 13 Pd    0.00278   -0.05257   -0.08188
 14 Pd    0.00036    0.09546   -0.01577
 15 O     0.05057   -0.02047    0.00907
 16 O    -0.04223   -0.01806    0.01610
 17 O     0.00048    0.00538   -0.08501
 18 O     0.00978   -0.02963    0.01310
 19 Pd   -0.00778    0.03949   -0.23891
 20 Pd    0.00102    0.07804   -0.06701
 21 O    -0.12687   -0.33874    0.55110
 22 O     0.13657   -0.35255    0.55818
 23 O    -0.00167   -0.02664    0.14995
 24 O     0.00013   -0.00066    0.85641
 25 Pd    0.00010   -0.03650   -0.12645
 26 Pd   -0.00014   -0.00113    0.34436
 27 O    -1.45104    0.01381   -0.73503
 28 O     1.45098    0.01373   -0.73504
 29 O    -0.00144   -0.03460   -1.16724
 30 O     0.00027   -0.00130    1.15512
 31 Pd   -0.00020   -0.02640    0.24421
 32 Pd   -0.00043    0.11173    0.59655
 33 O    -1.21697   -0.01382    0.10724
 34 O     1.21743   -0.01028    0.10818
 35 O     0.00115   -0.00905   -0.36992
 36 O     0.02055   -0.19466   -0.13738
 37 Pd   -0.00150    0.01586   -0.15157
 38 Pd   -0.00017   -0.02568   -0.00945
 39 O    -0.04666   -0.01869    0.00639
 40 O     0.04685   -0.01952    0.00930
 41 O    -0.00084   -0.00161   -0.15030
 42 O     0.00181    0.00326    0.01225
 43 Pd   -0.00084   -0.00369   -0.09808
 44 Pd   -0.00313   -0.15241   -0.04676
 45 O    -0.03596   -0.03700    0.02125
 46 O     0.04610   -0.03082    0.03772
 47 O     0.00089    0.03477    0.27043
 48 O    -0.00010    0.01731    0.88042
 49 Pd    0.00044    0.04585   -0.13140
 50 Pd   -0.00013   -0.03927    0.35132
 51 O    -1.45026   -0.01276   -0.73485
 52 O     1.45026   -0.01272   -0.73483
 53 O    -0.00013    0.01121   -1.17790
 54 O     0.00011    0.00025    1.08362
 55 Pd   -0.00010    0.03696    0.26474
 56 Pd    0.00072   -0.00272    0.48569
 57 O    -1.19392    0.02254    0.06427
 58 O     1.19534    0.02008    0.06556
 59 O    -0.00457    0.01203   -0.37490
 60 O     0.00110   -0.01415    0.25403
 61 Pd   -0.00036    0.02123   -0.09507
 62 Pd   -0.00330   -0.00051    0.00551
 63 O     0.04191    0.00389    0.00486
 64 O    -0.03880    0.00357    0.00694
 65 O    -0.00163    0.01684   -0.17485
 66 O     0.00467    0.00298    0.01242
 67 Pd    0.00480    0.03429   -0.29843
 68 Pd   -0.01888   -0.05113   -1.61983
 69 O    -0.10798    0.30413    0.52240
 70 O     0.10738    0.33734    0.54432
 71 O    -0.00598   -0.02438    0.23865
 72 N    -0.05741    0.19402    0.03015
 73 N     0.05842    0.23905   -0.28615
 74 O     0.00394   -0.02321    0.08534
 75 O     0.00338   -0.11306    0.15246

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.269792    7.118773   24.792577    ( 0.0000,  0.0000,  0.0000)
  73 N      3.244112    4.982802   24.239087    ( 0.0000,  0.0000,  0.0000)
  74 O      3.143794    4.343942   25.177691    ( 0.0000,  0.0000,  0.0000)
  75 O      3.276824    7.942421   23.993861    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:56:55  -2.82   +inf  -351.979109    3      1      
iter:   2  22:01:41  -3.01  -2.72  -354.303112    4      1      
iter:   3  22:06:27  -3.44  -1.83  -351.935690    4      1      
iter:   4  22:11:12  -4.01  -2.97  -351.940595    3      1      
iter:   5  22:15:56  -4.37  -3.15  -351.933957    3      1      
iter:   6  22:20:41  -4.96  -3.42  -351.930709    3      1      
iter:   7  22:25:25  -4.98  -3.58  -351.931266    3      1      
iter:   8  22:30:08  -4.99  -3.80  -351.931012    2      1      
iter:   9  22:34:52  -5.47  -4.18  -351.930834    2      1      
iter:  10  22:39:38  -6.03  -4.27  -351.930587    2      1      
iter:  11  22:44:21  -6.03  -4.27  -351.931427    3      1      
iter:  12  22:49:06  -6.01  -3.93  -351.931098    2      1      
iter:  13  22:53:51  -6.12  -4.15  -351.930353    2      1      
iter:  14  22:58:35  -6.54  -4.21  -351.930649    2      1      
iter:  15  23:03:19  -6.99  -4.74  -351.930615    2      1      
iter:  16  23:08:03  -7.20  -4.82  -351.930603    2      1      
iter:  17  23:12:47  -7.59  -4.62  -351.930578    2      1      

Converged after 17 iterations.

Dipole moment: (-56.967308, -50.379973, 1.105170) |e|*Ang

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

Kinetic:        +45.956929
Potential:     -256.821321
External:        +0.000000
XC:            -162.242627
Entropy (-ST):   -2.225697
Local:          +22.289290
--------------------------
Free energy:   -353.043426
Extrapolated:  -351.930578

Fermi level: -5.92917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.97366    0.13543
  0   346     -5.95836    0.12722
  0   347     -5.93074    0.11199
  0   348     -5.88224    0.08551

  1   345     -5.92267    0.21500
  1   346     -5.90162    0.19180
  1   347     -5.89221    0.18162
  1   348     -5.88850    0.17765



Forces in eV/Ang:
  0 O    -0.00019   -0.02113    0.87716
  1 Pd   -0.00008    0.00182   -0.13080
  2 Pd   -0.00031    0.03955    0.34867
  3 O    -1.44208   -0.00070   -0.73636
  4 O     1.44206   -0.00069   -0.73637
  5 O     0.00032   -0.00424   -1.18905
  6 O     0.00062    0.00405    1.09375
  7 Pd    0.00097   -0.02122    0.28536
  8 Pd    0.00180   -0.03492    0.56696
  9 O    -1.16487    0.00189    0.04686
 10 O     1.16455    0.00051    0.04616
 11 O    -0.00385    0.02600   -0.36884
 12 O    -0.00544    0.23567   -0.13343
 13 Pd    0.00282   -0.05354   -0.08158
 14 Pd    0.00036    0.09553   -0.01562
 15 O     0.05080   -0.02047    0.00898
 16 O    -0.04245   -0.01805    0.01603
 17 O     0.00049    0.00536   -0.08520
 18 O     0.00979   -0.02976    0.01298
 19 Pd   -0.00761    0.03962   -0.23875
 20 Pd    0.00101    0.07788   -0.06577
 21 O    -0.12687   -0.33887    0.55194
 22 O     0.13663   -0.35275    0.55901
 23 O    -0.00167   -0.02614    0.15115
 24 O     0.00013   -0.00062    0.85632
 25 Pd    0.00010   -0.03641   -0.12622
 26 Pd   -0.00014   -0.00106    0.34461
 27 O    -1.45119    0.01385   -0.73498
 28 O     1.45113    0.01376   -0.73500
 29 O    -0.00143   -0.03453   -1.16729
 30 O     0.00027   -0.00123    1.15556
 31 Pd   -0.00020   -0.02631    0.24439
 32 Pd   -0.00042    0.11156    0.59741
 33 O    -1.21679   -0.01375    0.10713
 34 O     1.21726   -0.01022    0.10807
 35 O     0.00115   -0.00895   -0.36969
 36 O     0.02052   -0.19561   -0.13794
 37 Pd   -0.00153    0.01627   -0.15125
 38 Pd   -0.00019   -0.02555   -0.00937
 39 O    -0.04681   -0.01866    0.00622
 40 O     0.04701   -0.01948    0.00914
 41 O    -0.00087   -0.00127   -0.15218
 42 O     0.00180    0.00341    0.01200
 43 Pd   -0.00099   -0.00380   -0.09714
 44 Pd   -0.00305   -0.15266   -0.03323
 45 O    -0.03558   -0.03808    0.02164
 46 O     0.04573   -0.03172    0.03837
 47 O     0.00124    0.03452    0.27210
 48 O    -0.00010    0.01730    0.88039
 49 Pd    0.00044    0.04576   -0.13115
 50 Pd   -0.00012   -0.03929    0.35161
 51 O    -1.45044   -0.01273   -0.73478
 52 O     1.45044   -0.01269   -0.73476
 53 O    -0.00012    0.01121   -1.17746
 54 O     0.00011    0.00020    1.08395
 55 Pd   -0.00010    0.03697    0.26490
 56 Pd    0.00072   -0.00283    0.48543
 57 O    -1.19376    0.02254    0.06421
 58 O     1.19518    0.02008    0.06551
 59 O    -0.00458    0.01197   -0.37486
 60 O     0.00110   -0.01444    0.25569
 61 Pd   -0.00033    0.02186   -0.09540
 62 Pd   -0.00330   -0.00071    0.00549
 63 O     0.04215    0.00385    0.00466
 64 O    -0.03905    0.00352    0.00676
 65 O    -0.00150    0.01645   -0.17657
 66 O     0.00473    0.00298    0.01235
 67 Pd    0.00471    0.03426   -0.29750
 68 Pd   -0.01898   -0.04963   -1.62184
 69 O    -0.10727    0.30530    0.52075
 70 O     0.10656    0.33841    0.54252
 71 O    -0.00617   -0.02455    0.23946
 72 N    -0.05748    0.17492    0.05101
 73 N     0.02619    0.24672   -0.32857
 74 O     0.02090   -0.04151    0.16588
 75 O     0.02146   -0.08678    0.16060

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.274015    7.114892   24.799250    ( 0.0000,  0.0000,  0.0000)
  73 N      3.244532    4.981151   24.230032    ( 0.0000,  0.0000,  0.0000)
  74 O      3.141802    4.331498   25.163238    ( 0.0000,  0.0000,  0.0000)
  75 O      3.277202    7.934859   23.998023    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:36:53  -2.84   +inf  -351.947373    3      1      
iter:   2  23:41:39  -3.39  -2.96  -352.602846    3      1      
iter:   3  23:46:22  -3.86  -2.09  -351.953194    3      1      
iter:   4  23:51:05  -4.05  -2.92  -351.934846    3      1      
iter:   5  23:55:47  -4.57  -3.34  -351.939785    3      1      
iter:   6  00:00:32  -4.96  -3.36  -351.933565    3      1      
iter:   7  00:05:15  -5.30  -3.75  -351.933756    2      1      
iter:   8  00:09:59  -5.31  -4.12  -351.933944    2      1      
iter:   9  00:14:43  -5.45  -3.97  -351.933765    2      1      
iter:  10  00:19:27  -5.85  -4.25  -351.933866    2      1      
iter:  11  00:24:10  -6.32  -4.06  -351.933929    2      1      
iter:  12  00:28:53  -6.19  -4.28  -351.932870    3      1      
iter:  13  00:33:38  -6.22  -4.07  -351.934171    3      1      
iter:  14  00:38:22  -6.38  -4.14  -351.933769    2      1      
iter:  15  00:43:10  -6.68  -4.65  -351.933673    2      1      
iter:  16  00:47:53  -6.97  -4.95  -351.933725    2      1      
iter:  17  00:52:36  -7.15  -4.48  -351.933683    2      1      
iter:  18  00:57:19  -7.45  -4.62  -351.933512    2      1      

Converged after 18 iterations.

Dipole moment: (-56.967014, -50.377480, 1.101231) |e|*Ang

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

Kinetic:        +45.842681
Potential:     -256.736141
External:        +0.000000
XC:            -162.214666
Entropy (-ST):   -2.225842
Local:          +22.287536
--------------------------
Free energy:   -353.046433
Extrapolated:  -351.933512

Fermi level: -5.93205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.97790    0.13615
  0   346     -5.96111    0.12714
  0   347     -5.93353    0.11193
  0   348     -5.88538    0.08564

  1   345     -5.92549    0.21494
  1   346     -5.90456    0.19187
  1   347     -5.89516    0.18169
  1   348     -5.89170    0.17799



Forces in eV/Ang:
  0 O    -0.00018   -0.02112    0.87726
  1 Pd   -0.00009    0.00193   -0.13001
  2 Pd   -0.00031    0.03965    0.34923
  3 O    -1.44175   -0.00069   -0.73615
  4 O     1.44174   -0.00068   -0.73615
  5 O     0.00033   -0.00433   -1.18909
  6 O     0.00061    0.00421    1.09581
  7 Pd    0.00097   -0.02121    0.28666
  8 Pd    0.00179   -0.03437    0.56809
  9 O    -1.16496    0.00191    0.04736
 10 O     1.16464    0.00053    0.04666
 11 O    -0.00385    0.02613   -0.36856
 12 O    -0.00545    0.23700   -0.13361
 13 Pd    0.00283   -0.05446   -0.08129
 14 Pd    0.00037    0.09563   -0.01544
 15 O     0.05087   -0.02046    0.00921
 16 O    -0.04254   -0.01804    0.01626
 17 O     0.00045    0.00548   -0.08363
 18 O     0.00980   -0.02957    0.01264
 19 Pd   -0.00740    0.03978   -0.23959
 20 Pd    0.00093    0.07811   -0.06655
 21 O    -0.12731   -0.34012    0.55258
 22 O     0.13712   -0.35408    0.55952
 23 O    -0.00172   -0.02641    0.15039
 24 O     0.00013   -0.00059    0.85645
 25 Pd    0.00010   -0.03622   -0.12535
 26 Pd   -0.00014   -0.00106    0.34521
 27 O    -1.45091    0.01393   -0.73467
 28 O     1.45085    0.01384   -0.73469
 29 O    -0.00142   -0.03448   -1.16755
 30 O     0.00027   -0.00131    1.15734
 31 Pd   -0.00021   -0.02626    0.24563
 32 Pd   -0.00041    0.11121    0.59892
 33 O    -1.21686   -0.01369    0.10749
 34 O     1.21733   -0.01015    0.10844
 35 O     0.00115   -0.00902   -0.36939
 36 O     0.02049   -0.19673   -0.13888
 37 Pd   -0.00156    0.01647   -0.15087
 38 Pd   -0.00019   -0.02556   -0.00906
 39 O    -0.04707   -0.01864    0.00638
 40 O     0.04729   -0.01945    0.00929
 41 O    -0.00083   -0.00119   -0.15236
 42 O     0.00177    0.00324    0.01138
 43 Pd   -0.00108   -0.00392   -0.09812
 44 Pd   -0.00320   -0.15397   -0.02618
 45 O    -0.03514   -0.03940    0.01937
 46 O     0.04533   -0.03296    0.03609
 47 O     0.00135    0.03468    0.27093
 48 O    -0.00010    0.01726    0.88047
 49 Pd    0.00043    0.04545   -0.13029
 50 Pd   -0.00012   -0.03940    0.35220
 51 O    -1.45017   -0.01282   -0.73451
 52 O     1.45017   -0.01279   -0.73448
 53 O    -0.00012    0.01126   -1.17712
 54 O     0.00010    0.00011    1.08602
 55 Pd   -0.00009    0.03691    0.26615
 56 Pd    0.00072   -0.00302    0.48580
 57 O    -1.19388    0.02245    0.06466
 58 O     1.19530    0.01999    0.06596
 59 O    -0.00457    0.01191   -0.37471
 60 O     0.00110   -0.01462    0.25717
 61 Pd   -0.00031    0.02253   -0.09539
 62 Pd   -0.00328   -0.00082    0.00559
 63 O     0.04219    0.00382    0.00477
 64 O    -0.03911    0.00349    0.00685
 65 O    -0.00136    0.01633   -0.17398
 66 O     0.00474    0.00293    0.01205
 67 Pd    0.00476    0.03428   -0.29832
 68 Pd   -0.01935   -0.04770   -1.63099
 69 O    -0.10648    0.30729    0.51835
 70 O     0.10569    0.34046    0.53986
 71 O    -0.00633   -0.02455    0.23954
 72 N    -0.03529    0.08197    0.09983
 73 N    -0.00275    0.15425   -0.19661
 74 O     0.04510    0.02245   -0.00170
 75 O     0.03573   -0.03357    0.12671

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.279031    7.109687   24.806757    ( 0.0000,  0.0000,  0.0000)
  73 N      3.244780    4.979271   24.219697    ( 0.0000,  0.0000,  0.0000)
  74 O      3.139537    4.317303   25.145719    ( 0.0000,  0.0000,  0.0000)
  75 O      3.277722    7.926818   24.003212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:08:03  -2.71   +inf  -351.951884    3      1      
iter:   2  01:12:47  -3.48  -3.09  -351.971493    3      1      
iter:   3  01:17:30  -3.93  -2.66  -351.940277    4      1      
iter:   4  01:22:13  -4.33  -3.28  -351.958047    3      1      
iter:   5  01:26:56  -4.61  -2.91  -351.939619    2      1      
iter:   6  01:31:40  -4.85  -3.59  -351.937347    3      1      
iter:   7  01:36:25  -5.01  -3.81  -351.937711    2      1      
iter:   8  01:41:08  -5.20  -4.19  -351.937197    3      1      
iter:   9  01:45:52  -5.69  -3.84  -351.937916    3      1      
iter:  10  01:50:35  -5.97  -3.83  -351.937628    2      1      
iter:  11  01:55:18  -6.09  -4.19  -351.937565    2      1      
iter:  12  02:00:02  -6.16  -4.30  -351.936998    2      1      
iter:  13  02:04:46  -6.21  -4.05  -351.937948    3      1      
iter:  14  02:09:30  -6.30  -4.27  -351.937570    2      1      
iter:  15  02:14:13  -6.64  -4.44  -351.937522    2      1      
iter:  16  02:18:57  -7.12  -4.47  -351.937491    2      1      
iter:  17  02:23:39  -7.49  -4.65  -351.937528    2      1      

Converged after 17 iterations.

Dipole moment: (-56.966860, -50.377027, 1.097521) |e|*Ang

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

Kinetic:        +45.694317
Potential:     -256.621416
External:        +0.000000
XC:            -162.183821
Entropy (-ST):   -2.225490
Local:          +22.286137
--------------------------
Free energy:   -353.050273
Extrapolated:  -351.937528

Fermi level: -5.93542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.98288    0.13699
  0   346     -5.96450    0.12715
  0   347     -5.93700    0.11199
  0   348     -5.88931    0.08594

  1   345     -5.92899    0.21507
  1   346     -5.90792    0.19185
  1   347     -5.89852    0.18167
  1   348     -5.89528    0.17821



Forces in eV/Ang:
  0 O    -0.00018   -0.02105    0.87711
  1 Pd   -0.00009    0.00198   -0.13106
  2 Pd   -0.00030    0.03983    0.34810
  3 O    -1.44180   -0.00078   -0.73645
  4 O     1.44179   -0.00076   -0.73646
  5 O     0.00033   -0.00441   -1.18959
  6 O     0.00062    0.00441    1.09421
  7 Pd    0.00097   -0.02132    0.28559
  8 Pd    0.00179   -0.03368    0.56715
  9 O    -1.16494    0.00185    0.04706
 10 O     1.16462    0.00046    0.04636
 11 O    -0.00385    0.02630   -0.36877
 12 O    -0.00544    0.23850   -0.13427
 13 Pd    0.00288   -0.05548   -0.08102
 14 Pd    0.00039    0.09597   -0.01497
 15 O     0.05100   -0.02057    0.00946
 16 O    -0.04268   -0.01815    0.01653
 17 O     0.00050    0.00558   -0.08239
 18 O     0.00982   -0.02939    0.01284
 19 Pd   -0.00721    0.03983   -0.23950
 20 Pd    0.00086    0.07845   -0.06761
 21 O    -0.12759   -0.34127    0.55342
 22 O     0.13747   -0.35530    0.56017
 23 O    -0.00180   -0.02637    0.14984
 24 O     0.00013   -0.00051    0.85645
 25 Pd    0.00009   -0.03585   -0.12631
 26 Pd   -0.00015   -0.00099    0.34416
 27 O    -1.45102    0.01417   -0.73481
 28 O     1.45096    0.01409   -0.73483
 29 O    -0.00141   -0.03438   -1.16830
 30 O     0.00027   -0.00120    1.15523
 31 Pd   -0.00021   -0.02598    0.24449
 32 Pd   -0.00040    0.11099    0.59844
 33 O    -1.21685   -0.01337    0.10706
 34 O     1.21733   -0.00984    0.10802
 35 O     0.00116   -0.00891   -0.36959
 36 O     0.02043   -0.19788   -0.14045
 37 Pd   -0.00161    0.01701   -0.15052
 38 Pd   -0.00020   -0.02553   -0.00853
 39 O    -0.04737   -0.01851    0.00649
 40 O     0.04761   -0.01931    0.00944
 41 O    -0.00089   -0.00086   -0.15234
 42 O     0.00174    0.00309    0.01142
 43 Pd   -0.00126   -0.00396   -0.09813
 44 Pd   -0.00316   -0.15449   -0.01379
 45 O    -0.03472   -0.04067    0.01731
 46 O     0.04496   -0.03410    0.03388
 47 O     0.00148    0.03505    0.27071
 48 O    -0.00010    0.01710    0.88040
 49 Pd    0.00042    0.04503   -0.13126
 50 Pd   -0.00012   -0.03963    0.35109
 51 O    -1.45030   -0.01298   -0.73463
 52 O     1.45030   -0.01294   -0.73461
 53 O    -0.00011    0.01120   -1.17725
 54 O     0.00010   -0.00020    1.08423
 55 Pd   -0.00009    0.03673    0.26494
 56 Pd    0.00072   -0.00348    0.48404
 57 O    -1.19389    0.02221    0.06423
 58 O     1.19530    0.01975    0.06554
 59 O    -0.00458    0.01163   -0.37509
 60 O     0.00108   -0.01496    0.25833
 61 Pd   -0.00030    0.02299   -0.09553
 62 Pd   -0.00328   -0.00118    0.00623
 63 O     0.04219    0.00378    0.00496
 64 O    -0.03913    0.00344    0.00706
 65 O    -0.00122    0.01588   -0.17307
 66 O     0.00473    0.00288    0.01247
 67 Pd    0.00476    0.03425   -0.29709
 68 Pd   -0.01971   -0.04633   -1.63717
 69 O    -0.10524    0.30924    0.51612
 70 O     0.10433    0.34238    0.53741
 71 O    -0.00653   -0.02484    0.23934
 72 N    -0.06797    0.05879    0.07628
 73 N    -0.00608    0.11286   -0.05553
 74 O     0.04915    0.13807   -0.12036
 75 O     0.03110   -0.03465    0.12188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.283540    7.104267   24.813641    ( 0.0000,  0.0000,  0.0000)
  73 N      3.245039    4.977140   24.210155    ( 0.0000,  0.0000,  0.0000)
  74 O      3.137155    4.304043   25.128377    ( 0.0000,  0.0000,  0.0000)
  75 O      3.278188    7.918668   24.008511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:57:13  -2.75   +inf  -351.945217    3      1      
iter:   2  03:01:56  -3.61  -3.54  -351.941826    3      1      
iter:   3  03:06:40  -4.10  -3.08  -351.957759    3      1      
iter:   4  03:11:23  -4.44  -2.95  -351.945053    3      1      
iter:   5  03:16:06  -4.65  -3.24  -351.939487    3      1      
iter:   6  03:20:50  -4.87  -3.50  -351.941034    3      1      
iter:   7  03:25:33  -4.93  -3.93  -351.940093    2      1      
iter:   8  03:30:16  -5.27  -4.11  -351.940447    2      1      
iter:   9  03:35:00  -5.70  -4.20  -351.940649    2      1      
iter:  10  03:39:44  -6.18  -4.06  -351.940604    2      1      
iter:  11  03:44:28  -6.11  -3.62  -351.939867    3      1      
iter:  12  03:49:11  -6.21  -4.03  -351.940709    3      1      
iter:  13  03:53:55  -6.14  -4.31  -351.940450    2      1      
iter:  14  03:58:38  -6.07  -4.30  -351.940221    2      1      
iter:  15  04:03:21  -6.41  -4.51  -351.940518    2      1      
iter:  16  04:08:05  -6.77  -4.38  -351.940269    2      1      
iter:  17  04:12:50  -7.17  -4.58  -351.940198    2      1      
iter:  18  04:17:28  -7.29  -4.37  -351.940332    2      1      
iter:  19  04:22:05  -7.31  -4.70  -351.940287    2      1      
iter:  20  04:26:42  -7.39  -4.75  -351.940194    2      1      
iter:  21  04:31:19  -7.73  -4.96  -351.940299    2      1      

Converged after 21 iterations.

Dipole moment: (-56.966794, -50.376389, 1.097424) |e|*Ang

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

Kinetic:        +45.680968
Potential:     -256.609607
External:        +0.000000
XC:            -162.186714
Entropy (-ST):   -2.225434
Local:          +22.287772
--------------------------
Free energy:   -353.053016
Extrapolated:  -351.940299

Fermi level: -5.93539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.98439    0.13780
  0   346     -5.96442    0.12712
  0   347     -5.93700    0.11200
  0   348     -5.88989    0.08626

  1   345     -5.92898    0.21510
  1   346     -5.90793    0.19190
  1   347     -5.89853    0.18172
  1   348     -5.89547    0.17845



Forces in eV/Ang:
  0 O    -0.00018   -0.02113    0.87711
  1 Pd   -0.00010    0.00224   -0.13061
  2 Pd   -0.00030    0.03970    0.34839
  3 O    -1.44177   -0.00068   -0.73639
  4 O     1.44176   -0.00067   -0.73640
  5 O     0.00034   -0.00452   -1.18954
  6 O     0.00061    0.00431    1.09488
  7 Pd    0.00097   -0.02121    0.28596
  8 Pd    0.00179   -0.03344    0.56756
  9 O    -1.16499    0.00198    0.04718
 10 O     1.16466    0.00059    0.04648
 11 O    -0.00385    0.02614   -0.36876
 12 O    -0.00544    0.23988   -0.13459
 13 Pd    0.00289   -0.05648   -0.08104
 14 Pd    0.00040    0.09590   -0.01508
 15 O     0.05110   -0.02051    0.00947
 16 O    -0.04278   -0.01808    0.01655
 17 O     0.00050    0.00547   -0.08190
 18 O     0.00984   -0.02940    0.01290
 19 Pd   -0.00704    0.04001   -0.23924
 20 Pd    0.00078    0.07872   -0.06534
 21 O    -0.12769   -0.34199    0.55480
 22 O     0.13762   -0.35609    0.56153
 23 O    -0.00179   -0.02589    0.15099
 24 O     0.00013   -0.00052    0.85626
 25 Pd    0.00009   -0.03606   -0.12586
 26 Pd   -0.00015   -0.00110    0.34429
 27 O    -1.45097    0.01396   -0.73478
 28 O     1.45091    0.01388   -0.73480
 29 O    -0.00141   -0.03432   -1.16841
 30 O     0.00027   -0.00134    1.15643
 31 Pd   -0.00021   -0.02627    0.24492
 32 Pd   -0.00038    0.11054    0.59948
 33 O    -1.21685   -0.01363    0.10707
 34 O     1.21733   -0.01010    0.10804
 35 O     0.00116   -0.00904   -0.36945
 36 O     0.02040   -0.19914   -0.14169
 37 Pd   -0.00164    0.01699   -0.15043
 38 Pd   -0.00020   -0.02564   -0.00835
 39 O    -0.04766   -0.01872    0.00642
 40 O     0.04792   -0.01950    0.00937
 41 O    -0.00092   -0.00059   -0.15382
 42 O     0.00172    0.00305    0.01130
 43 Pd   -0.00133   -0.00412   -0.09681
 44 Pd   -0.00322   -0.15548    0.00207
 45 O    -0.03447   -0.04187    0.01794
 46 O     0.04471   -0.03515    0.03469
 47 O     0.00180    0.03456    0.27205
 48 O    -0.00010    0.01721    0.88033
 49 Pd    0.00042    0.04499   -0.13089
 50 Pd   -0.00012   -0.03942    0.35132
 51 O    -1.45022   -0.01287   -0.73469
 52 O     1.45022   -0.01284   -0.73467
 53 O    -0.00011    0.01128   -1.17678
 54 O     0.00010    0.00005    1.08512
 55 Pd   -0.00009    0.03690    0.26540
 56 Pd    0.00072   -0.00324    0.48370
 57 O    -1.19388    0.02234    0.06435
 58 O     1.19529    0.01988    0.06566
 59 O    -0.00458    0.01193   -0.37513
 60 O     0.00108   -0.01502    0.25975
 61 Pd   -0.00029    0.02405   -0.09579
 62 Pd   -0.00326   -0.00098    0.00612
 63 O     0.04226    0.00388    0.00490
 64 O    -0.03921    0.00354    0.00700
 65 O    -0.00111    0.01565   -0.17369
 66 O     0.00474    0.00291    0.01260
 67 Pd    0.00470    0.03434   -0.29612
 68 Pd   -0.01970   -0.04452   -1.63946
 69 O    -0.10450    0.31106    0.51552
 70 O     0.10348    0.34417    0.53663
 71 O    -0.00675   -0.02503    0.24055
 72 N    -0.07093    0.00955    0.13793
 73 N    -0.01451    0.09393   -0.02290
 74 O     0.03888    0.14298   -0.14814
 75 O     0.03252    0.03850    0.07102

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.285178    7.101435   24.820221    ( 0.0000,  0.0000,  0.0000)
  73 N      3.245149    4.973239   24.207084    ( 0.0000,  0.0000,  0.0000)
  74 O      3.136351    4.296663   25.122605    ( 0.0000,  0.0000,  0.0000)
  75 O      3.278964    7.911866   24.009821    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:41:53  -3.30   +inf  -351.956772    3      1      
iter:   2  04:46:38  -3.26  -2.80  -353.661890    4      1      
iter:   3  04:51:21  -3.52  -1.93  -351.989196    3      1      
iter:   4  04:56:04  -4.24  -2.73  -351.952592    3      1      
iter:   5  05:00:48  -4.85  -3.05  -351.945773    3      1      
iter:   6  05:05:32  -5.25  -3.62  -351.941421    3      1      
iter:   7  05:10:17  -5.72  -3.93  -351.941681    2      1      
iter:   8  05:15:02  -5.61  -4.21  -351.941498    2      1      
iter:   9  05:19:45  -5.62  -4.06  -351.941094    2      1      
iter:  10  05:24:29  -6.00  -4.54  -351.941201    2      1      
iter:  11  05:29:13  -6.48  -4.54  -351.940937    2      1      
iter:  12  05:33:57  -6.45  -4.31  -351.940751    2      1      
iter:  13  05:38:41  -6.58  -4.35  -351.941450    2      1      
iter:  14  05:43:25  -6.80  -4.13  -351.941020    2      1      
iter:  15  05:48:08  -7.08  -4.37  -351.940973    2      1      
iter:  16  05:52:52  -7.45  -4.90  -351.940968    2      1      

Converged after 16 iterations.

Dipole moment: (-56.966610, -50.379184, 1.097020) |e|*Ang

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

Kinetic:        +45.587109
Potential:     -256.541396
External:        +0.000000
XC:            -162.160763
Entropy (-ST):   -2.225631
Local:          +22.286897
--------------------------
Free energy:   -353.053783
Extrapolated:  -351.940968

Fermi level: -5.93585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.98576    0.13828
  0   346     -5.96488    0.12713
  0   347     -5.93750    0.11203
  0   348     -5.89074    0.08647

  1   345     -5.92942    0.21508
  1   346     -5.90837    0.19188
  1   347     -5.89899    0.18173
  1   348     -5.89616    0.17870



Forces in eV/Ang:
  0 O    -0.00018   -0.02121    0.87709
  1 Pd   -0.00010    0.00234   -0.13041
  2 Pd   -0.00030    0.03957    0.34825
  3 O    -1.44173   -0.00065   -0.73625
  4 O     1.44172   -0.00063   -0.73625
  5 O     0.00034   -0.00458   -1.18928
  6 O     0.00061    0.00417    1.09404
  7 Pd    0.00097   -0.02116    0.28557
  8 Pd    0.00179   -0.03344    0.56752
  9 O    -1.16506    0.00203    0.04731
 10 O     1.16474    0.00064    0.04661
 11 O    -0.00384    0.02597   -0.36868
 12 O    -0.00544    0.24059   -0.13504
 13 Pd    0.00289   -0.05627   -0.08195
 14 Pd    0.00040    0.09581   -0.01567
 15 O     0.05122   -0.02049    0.00941
 16 O    -0.04290   -0.01807    0.01648
 17 O     0.00054    0.00554   -0.08321
 18 O     0.00982   -0.02928    0.01288
 19 Pd   -0.00690    0.03995   -0.24065
 20 Pd    0.00074    0.07842   -0.06688
 21 O    -0.12749   -0.34226    0.55423
 22 O     0.13738   -0.35644    0.56120
 23 O    -0.00181   -0.02570    0.15062
 24 O     0.00013   -0.00052    0.85616
 25 Pd    0.00009   -0.03622   -0.12572
 26 Pd   -0.00015   -0.00113    0.34408
 27 O    -1.45092    0.01380   -0.73468
 28 O     1.45086    0.01372   -0.73470
 29 O    -0.00141   -0.03430   -1.16823
 30 O     0.00026   -0.00136    1.15595
 31 Pd   -0.00022   -0.02648    0.24459
 32 Pd   -0.00038    0.11041    0.59967
 33 O    -1.21691   -0.01382    0.10715
 34 O     1.21739   -0.01029    0.10811
 35 O     0.00116   -0.00906   -0.36942
 36 O     0.02041   -0.19976   -0.14254
 37 Pd   -0.00164    0.01670   -0.15101
 38 Pd   -0.00020   -0.02569   -0.00877
 39 O    -0.04774   -0.01887    0.00635
 40 O     0.04800   -0.01964    0.00930
 41 O    -0.00097   -0.00077   -0.15604
 42 O     0.00169    0.00289    0.01121
 43 Pd   -0.00136   -0.00416   -0.09806
 44 Pd   -0.00325   -0.15468    0.00231
 45 O    -0.03370   -0.04232    0.01659
 46 O     0.04399   -0.03561    0.03329
 47 O     0.00169    0.03443    0.27192
 48 O    -0.00010    0.01728    0.88030
 49 Pd    0.00041    0.04504   -0.13077
 50 Pd   -0.00012   -0.03926    0.35118
 51 O    -1.45016   -0.01274   -0.73464
 52 O     1.45015   -0.01270   -0.73461
 53 O    -0.00011    0.01131   -1.17626
 54 O     0.00009    0.00021    1.08430
 55 Pd   -0.00009    0.03708    0.26507
 56 Pd    0.00072   -0.00312    0.48334
 57 O    -1.19394    0.02247    0.06446
 58 O     1.19535    0.02002    0.06577
 59 O    -0.00456    0.01212   -0.37512
 60 O     0.00108   -0.01509    0.26013
 61 Pd   -0.00029    0.02402   -0.09640
 62 Pd   -0.00327   -0.00086    0.00555
 63 O     0.04232    0.00400    0.00480
 64 O    -0.03927    0.00366    0.00689
 65 O    -0.00103    0.01608   -0.17374
 66 O     0.00465    0.00292    0.01282
 67 Pd    0.00474    0.03469   -0.29725
 68 Pd   -0.02015   -0.04576   -1.64988
 69 O    -0.10365    0.31093    0.51383
 70 O     0.10267    0.34421    0.53533
 71 O    -0.00646   -0.02523    0.23979
 72 N    -0.06713    0.05284    0.04484
 73 N    -0.03585    0.07211   -0.01658
 74 O     0.02047    0.11138   -0.14613
 75 O     0.03884    0.01390    0.15977

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.286172    7.099022   24.829058    ( 0.0000,  0.0000,  0.0000)
  73 N      3.244565    4.964998   24.204871    ( 0.0000,  0.0000,  0.0000)
  74 O      3.135412    4.285859   25.120045    ( 0.0000,  0.0000,  0.0000)
  75 O      3.281005    7.899378   24.013472    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:35:12  -2.96   +inf  -351.994550    3      1      
iter:   2  06:39:56  -3.10  -2.77  -353.741382    4      1      
iter:   3  06:44:39  -3.48  -1.89  -351.955763    4      1      
iter:   4  06:49:23  -4.02  -2.88  -351.965264    3      1      
iter:   5  06:54:07  -4.36  -2.90  -351.949793    3      1      
iter:   6  06:58:51  -4.82  -3.16  -351.940546    3      1      
iter:   7  07:03:35  -5.14  -3.46  -351.941275    3      1      
iter:   8  07:08:19  -5.37  -3.79  -351.940549    2      1      
iter:   9  07:13:03  -5.24  -3.78  -351.939778    2      1      
iter:  10  07:17:48  -5.30  -3.95  -351.940133    3      1      
iter:  11  07:22:36  -5.75  -4.09  -351.940271    2      1      
iter:  12  07:27:19  -6.14  -4.19  -351.939591    2      1      
iter:  13  07:32:02  -6.35  -4.24  -351.939925    2      1      
iter:  14  07:36:45  -6.01  -4.35  -351.940300    2      1      
iter:  15  07:41:29  -6.00  -4.13  -351.939729    2      1      
iter:  16  07:46:12  -6.44  -4.75  -351.939813    2      1      
iter:  17  07:50:54  -7.04  -4.93  -351.939794    2      1      
iter:  18  07:55:37  -7.50  -4.61  -351.939791    2      1      

Converged after 18 iterations.

Dipole moment: (-56.966127, -50.372420, 1.104737) |e|*Ang

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

Kinetic:        +45.794223
Potential:     -256.708681
External:        +0.000000
XC:            -162.205052
Entropy (-ST):   -2.225914
Local:          +22.292676
--------------------------
Free energy:   -353.052748
Extrapolated:  -351.939791

Fermi level: -5.92957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.98092    0.13903
  0   346     -5.95866    0.12716
  0   347     -5.93141    0.11213
  0   348     -5.88520    0.08686

  1   345     -5.92322    0.21517
  1   346     -5.90207    0.19186
  1   347     -5.89283    0.18185
  1   348     -5.89034    0.17919



Forces in eV/Ang:
  0 O    -0.00018   -0.02124    0.87699
  1 Pd   -0.00010    0.00226   -0.13059
  2 Pd   -0.00030    0.03957    0.34803
  3 O    -1.44204   -0.00080   -0.73646
  4 O     1.44203   -0.00079   -0.73647
  5 O     0.00034   -0.00469   -1.18943
  6 O     0.00061    0.00418    1.09323
  7 Pd    0.00097   -0.02134    0.28492
  8 Pd    0.00179   -0.03307    0.56724
  9 O    -1.16506    0.00184    0.04690
 10 O     1.16474    0.00046    0.04620
 11 O    -0.00385    0.02596   -0.36894
 12 O    -0.00544    0.24210   -0.13549
 13 Pd    0.00286   -0.05703   -0.08220
 14 Pd    0.00039    0.09589   -0.01545
 15 O     0.05136   -0.02062    0.00921
 16 O    -0.04303   -0.01820    0.01631
 17 O     0.00057    0.00552   -0.08316
 18 O     0.00983   -0.02937    0.01323
 19 Pd   -0.00688    0.04027   -0.24035
 20 Pd    0.00071    0.07870   -0.06426
 21 O    -0.12775   -0.34339    0.55777
 22 O     0.13761   -0.35761    0.56485
 23 O    -0.00179   -0.02641    0.15276
 24 O     0.00013   -0.00042    0.85614
 25 Pd    0.00009   -0.03598   -0.12593
 26 Pd   -0.00014   -0.00096    0.34397
 27 O    -1.45122    0.01395   -0.73487
 28 O     1.45116    0.01387   -0.73489
 29 O    -0.00141   -0.03424   -1.16851
 30 O     0.00026   -0.00122    1.15467
 31 Pd   -0.00021   -0.02633    0.24402
 32 Pd   -0.00038    0.11048    0.59950
 33 O    -1.21686   -0.01363    0.10666
 34 O     1.21735   -0.01011    0.10762
 35 O     0.00116   -0.00888   -0.36966
 36 O     0.02041   -0.20075   -0.14363
 37 Pd   -0.00161    0.01621   -0.15118
 38 Pd   -0.00020   -0.02559   -0.00867
 39 O    -0.04794   -0.01878    0.00615
 40 O     0.04820   -0.01955    0.00912
 41 O    -0.00103   -0.00047   -0.15636
 42 O     0.00168    0.00287    0.01146
 43 Pd   -0.00126   -0.00425   -0.09771
 44 Pd   -0.00353   -0.15528    0.00342
 45 O    -0.03348   -0.04312    0.01660
 46 O     0.04377   -0.03654    0.03329
 47 O     0.00159    0.03472    0.27420
 48 O    -0.00010    0.01720    0.88029
 49 Pd    0.00041    0.04488   -0.13087
 50 Pd   -0.00012   -0.03942    0.35112
 51 O    -1.45050   -0.01274   -0.73478
 52 O     1.45050   -0.01270   -0.73475
 53 O    -0.00010    0.01136   -1.17596
 54 O     0.00010    0.00006    1.08299
 55 Pd   -0.00009    0.03712    0.26437
 56 Pd    0.00071   -0.00357    0.48197
 57 O    -1.19397    0.02247    0.06403
 58 O     1.19538    0.02001    0.06534
 59 O    -0.00457    0.01194   -0.37556
 60 O     0.00108   -0.01551    0.26136
 61 Pd   -0.00029    0.02516   -0.09592
 62 Pd   -0.00326   -0.00102    0.00561
 63 O     0.04219    0.00402    0.00458
 64 O    -0.03914    0.00369    0.00670
 65 O    -0.00100    0.01581   -0.17458
 66 O     0.00465    0.00296    0.01329
 67 Pd    0.00478    0.03491   -0.29867
 68 Pd   -0.02052   -0.04341   -1.66419
 69 O    -0.10391    0.31188    0.51665
 70 O     0.10310    0.34545    0.53818
 71 O    -0.00640   -0.02535    0.24388
 72 N    -0.08904   -0.21032    0.17210
 73 N    -0.05570    0.06365    0.10008
 74 O     0.04667    0.16772   -0.25567
 75 O     0.03370    0.24045   -0.01591

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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  Pd                
       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      3.283292    7.097566   24.831104    ( 0.0000,  0.0000,  0.0000)
  73 N      3.243509    4.960289   24.210007    ( 0.0000,  0.0000,  0.0000)
  74 O      3.136317    4.287284   25.129211    ( 0.0000,  0.0000,  0.0000)
  75 O      3.282303    7.898167   24.011951    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:17:48  -3.38   +inf  -351.943248    3      1      
iter:   2  08:22:33  -3.59  -2.92  -352.222855    4      1      
iter:   3  08:27:17  -3.75  -2.39  -352.073054    4      1      
iter:   4  08:32:00  -4.12  -2.44  -351.949141    3      1      
iter:   5  08:36:43  -4.65  -3.05  -351.944678    3      1      
iter:   6  08:41:28  -5.29  -3.34  -351.937722    3      1      
iter:   7  08:46:11  -5.80  -4.06  -351.938350    3      1      
iter:   8  08:50:55  -5.63  -3.99  -351.938122    2      1      
iter:   9  08:55:38  -5.93  -4.09  -351.938322    2      1      
iter:  10  09:00:23  -6.02  -3.76  -351.937607    2      1      
iter:  11  09:05:07  -6.41  -4.37  -351.937904    2      1      
iter:  12  09:09:51  -6.55  -4.47  -351.937648    2      1      
iter:  13  09:14:37  -6.50  -4.65  -351.937347    2      1      
iter:  14  09:19:21  -6.61  -4.35  -351.937673    2      1      
iter:  15  09:24:05  -6.87  -4.57  -351.937760    2      1      
iter:  16  09:28:49  -7.08  -4.20  -351.937514    2      1      
iter:  17  09:33:33  -7.21  -4.92  -351.937565    2      1      
iter:  18  09:38:17  -7.37  -4.77  -351.937572    2      1      
iter:  19  09:42:56  -7.50  -4.88  -351.937453    2      1      

Converged after 19 iterations.

Dipole moment: (-56.966214, -50.379418, 1.102319) |e|*Ang

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

Kinetic:        +45.591265
Potential:     -256.553618
External:        +0.000000
XC:            -162.148685
Entropy (-ST):   -2.226651
Local:          +22.286911
--------------------------
Free energy:   -353.050778
Extrapolated:  -351.937453

Fermi level: -5.93110

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.98191    0.13875
  0   346     -5.96011    0.12712
  0   347     -5.93280    0.11205
  0   348     -5.88646    0.08671

  1   345     -5.92462    0.21503
  1   346     -5.90364    0.19191
  1   347     -5.89445    0.18195
  1   348     -5.89202    0.17934



Forces in eV/Ang:
  0 O    -0.00018   -0.02119    0.87718
  1 Pd   -0.00010    0.00243   -0.12978
  2 Pd   -0.00030    0.03966    0.34922
  3 O    -1.44176   -0.00065   -0.73615
  4 O     1.44175   -0.00064   -0.73616
  5 O     0.00033   -0.00467   -1.18931
  6 O     0.00061    0.00429    1.09527
  7 Pd    0.00097   -0.02116    0.28600
  8 Pd    0.00179   -0.03312    0.56824
  9 O    -1.16503    0.00202    0.04730
 10 O     1.16470    0.00064    0.04660
 11 O    -0.00384    0.02608   -0.36907
 12 O    -0.00546    0.24190   -0.13564
 13 Pd    0.00282   -0.05606   -0.08318
 14 Pd    0.00039    0.09590   -0.01627
 15 O     0.05150   -0.02051    0.00933
 16 O    -0.04316   -0.01810    0.01640
 17 O     0.00053    0.00560   -0.08404
 18 O     0.00980   -0.02930    0.01265
 19 Pd   -0.00693    0.04028   -0.24261
 20 Pd    0.00071    0.07882   -0.06533
 21 O    -0.12731   -0.34218    0.55468
 22 O     0.13704   -0.35643    0.56207
 23 O    -0.00169   -0.02501    0.15186
 24 O     0.00013   -0.00050    0.85633
 25 Pd    0.00009   -0.03609   -0.12506
 26 Pd   -0.00014   -0.00112    0.34519
 27 O    -1.45097    0.01389   -0.73454
 28 O     1.45091    0.01381   -0.73456
 29 O    -0.00142   -0.03424   -1.16828
 30 O     0.00026   -0.00139    1.15689
 31 Pd   -0.00021   -0.02638    0.24501
 32 Pd   -0.00039    0.11047    0.60010
 33 O    -1.21685   -0.01370    0.10703
 34 O     1.21733   -0.01017    0.10799
 35 O     0.00115   -0.00904   -0.36985
 36 O     0.02048   -0.20054   -0.14350
 37 Pd   -0.00157    0.01570   -0.15232
 38 Pd   -0.00019   -0.02567   -0.00957
 39 O    -0.04774   -0.01873    0.00627
 40 O     0.04798   -0.01952    0.00922
 41 O    -0.00097   -0.00091   -0.15596
 42 O     0.00170    0.00283    0.01110
 43 Pd   -0.00105   -0.00382   -0.09807
 44 Pd   -0.00361   -0.15392   -0.00401
 45 O    -0.03376   -0.04219    0.01754
 46 O     0.04397   -0.03584    0.03432
 47 O     0.00135    0.03301    0.27334
 48 O    -0.00010    0.01724    0.88041
 49 Pd    0.00042    0.04482   -0.13006
 50 Pd   -0.00012   -0.03935    0.35230
 51 O    -1.45020   -0.01282   -0.73453
 52 O     1.45019   -0.01278   -0.73451
 53 O    -0.00011    0.01135   -1.17578
 54 O     0.00010    0.00013    1.08544
 55 Pd   -0.00009    0.03699    0.26547
 56 Pd    0.00071   -0.00352    0.48310
 57 O    -1.19395    0.02235    0.06446
 58 O     1.19537    0.01989    0.06577
 59 O    -0.00454    0.01199   -0.37569
 60 O     0.00109   -0.01559    0.26077
 61 Pd   -0.00030    0.02462   -0.09634
 62 Pd   -0.00326   -0.00096    0.00479
 63 O     0.04227    0.00390    0.00475
 64 O    -0.03922    0.00358    0.00685
 65 O    -0.00110    0.01645   -0.17369
 66 O     0.00464    0.00294    0.01272
 67 Pd    0.00480    0.03496   -0.30055
 68 Pd   -0.02063   -0.04792   -1.66385
 69 O    -0.10450    0.30954    0.51566
 70 O     0.10384    0.34335    0.53750
 71 O    -0.00592   -0.02553    0.24103
 72 N    -0.06817    0.01941   -0.06304
 73 N    -0.07759    0.07115    0.01886
 74 O     0.02431    0.09598   -0.23945
 75 O     0.03433    0.04942    0.19818

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 O                
            O     N               
                                  
          O         Pd            
           Pd   O     O           
        OPd   O   PdO             
          O                       
       Pd   Od  PdO               
        O     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Od            
           Pd  Pd     O           
        O   O     PdO             
         Pd   O     O             
            Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    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      3.279878    7.097747   24.828958    ( 0.0000,  0.0000,  0.0000)
  73 N      3.241817    4.956615   24.216653    ( 0.0000,  0.0000,  0.0000)
  74 O      3.137417    4.291113   25.139570    ( 0.0000,  0.0000,  0.0000)
  75 O      3.283433    7.898711   24.011638    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:53:30  -3.30   +inf  -352.035122    3      1      
iter:   2  09:58:14  -2.92  -2.62  -354.772749    4      1      
iter:   3  10:03:00  -3.18  -1.82  -352.136994    4      1      
iter:   4  10:07:44  -3.71  -2.39  -351.967121    4      1      
iter:   5  10:12:28  -4.32  -2.78  -351.939876    2      1      
iter:   6  10:17:13  -5.10  -3.68  -351.936763    3      1      
iter:   7  10:21:56  -5.34  -3.92  -351.936558    3      1      
iter:   8  10:26:40  -5.73  -3.85  -351.935528    2      1      
iter:   9  10:31:22  -5.80  -3.87  -351.935633    2      1      
iter:  10  10:36:06  -5.78  -4.24  -351.935505    2      1      
iter:  11  10:40:49  -6.38  -4.33  -351.935833    2      1      
iter:  12  10:45:34  -6.44  -3.91  -351.935142    2      1      
iter:  13  10:50:18  -6.66  -4.33  -351.935841    2      1      
iter:  14  10:55:00  -6.71  -4.14  -351.935414    2      1      
iter:  15  10:59:43  -6.82  -4.65  -351.935261    2      1      
iter:  16  11:04:20  -7.16  -4.70  -351.935330    2      1      
iter:  17  11:08:57  -7.45  -4.97  -351.935335    2      1      

Converged after 17 iterations.

Dipole moment: (-56.966390, -50.379082, 1.111076) |e|*Ang

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

Kinetic:        +45.863607
Potential:     -256.764682
External:        +0.000000
XC:            -162.213796
Entropy (-ST):   -2.226688
Local:          +22.292881
--------------------------
Free energy:   -353.048679
Extrapolated:  -351.935335

Fermi level: -5.92433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.97453    0.13843
  0   346     -5.95355    0.12723
  0   347     -5.92626    0.11219
  0   348     -5.87952    0.08663

  1   345     -5.91797    0.21516
  1   346     -5.89682    0.19185
  1   347     -5.88763    0.18190
  1   348     -5.88513    0.17922



Forces in eV/Ang:
  0 O    -0.00018   -0.02120    0.87710
  1 Pd   -0.00010    0.00243   -0.13040
  2 Pd   -0.00030    0.03964    0.34821
  3 O    -1.44210   -0.00063   -0.73638
  4 O     1.44209   -0.00062   -0.73639
  5 O     0.00033   -0.00464   -1.18917
  6 O     0.00061    0.00422    1.09280
  7 Pd    0.00097   -0.02112    0.28486
  8 Pd    0.00180   -0.03332    0.56738
  9 O    -1.16509    0.00204    0.04713
 10 O     1.16477    0.00065    0.04642
 11 O    -0.00385    0.02602   -0.36879
 12 O    -0.00545    0.24135   -0.13567
 13 Pd    0.00278   -0.05579   -0.08278
 14 Pd    0.00037    0.09588   -0.01601
 15 O     0.05122   -0.02052    0.00929
 16 O    -0.04287   -0.01811    0.01637
 17 O     0.00058    0.00550   -0.08469
 18 O     0.00979   -0.02945    0.01349
 19 Pd   -0.00713    0.03996   -0.24066
 20 Pd    0.00076    0.07862   -0.06186
 21 O    -0.12719   -0.34241    0.55647
 22 O     0.13687   -0.35663    0.56394
 23 O    -0.00161   -0.02521    0.15402
 24 O     0.00013   -0.00051    0.85622
 25 Pd    0.00009   -0.03621   -0.12571
 26 Pd   -0.00014   -0.00115    0.34418
 27 O    -1.45130    0.01384   -0.73481
 28 O     1.45124    0.01376   -0.73483
 29 O    -0.00142   -0.03428   -1.16803
 30 O     0.00027   -0.00140    1.15441
 31 Pd   -0.00021   -0.02647    0.24391
 32 Pd   -0.00039    0.11057    0.59890
 33 O    -1.21695   -0.01376    0.10694
 34 O     1.21743   -0.01023    0.10790
 35 O     0.00115   -0.00905   -0.36965
 36 O     0.02049   -0.20020   -0.14306
 37 Pd   -0.00153    0.01532   -0.15206
 38 Pd   -0.00018   -0.02576   -0.00930
 39 O    -0.04783   -0.01877    0.00623
 40 O     0.04805   -0.01957    0.00920
 41 O    -0.00100   -0.00086   -0.15525
 42 O     0.00172    0.00291    0.01199
 43 Pd   -0.00090   -0.00372   -0.09668
 44 Pd   -0.00362   -0.15369   -0.00741
 45 O    -0.03419   -0.04110    0.02007
 46 O     0.04430   -0.03499    0.03675
 47 O     0.00126    0.03308    0.27592
 48 O    -0.00010    0.01727    0.88030
 49 Pd    0.00042    0.04494   -0.13071
 50 Pd   -0.00012   -0.03930    0.35129
 51 O    -1.45050   -0.01280   -0.73482
 52 O     1.45050   -0.01276   -0.73480
 53 O    -0.00011    0.01135   -1.17580
 54 O     0.00011    0.00020    1.08290
 55 Pd   -0.00010    0.03703    0.26434
 56 Pd    0.00071   -0.00342    0.48237
 57 O    -1.19400    0.02239    0.06433
 58 O     1.19543    0.01993    0.06563
 59 O    -0.00457    0.01205   -0.37536
 60 O     0.00108   -0.01537    0.25995
 61 Pd   -0.00032    0.02480   -0.09544
 62 Pd   -0.00327   -0.00083    0.00516
 63 O     0.04194    0.00393    0.00476
 64 O    -0.03887    0.00362    0.00687
 65 O    -0.00121    0.01642   -0.17512
 66 O     0.00463    0.00298    0.01351
 67 Pd    0.00481    0.03539   -0.29948
 68 Pd   -0.02042   -0.04771   -1.65698
 69 O    -0.10546    0.30886    0.52053
 70 O     0.10496    0.34287    0.54233
 71 O    -0.00587   -0.02561    0.24365
 72 N    -0.02704   -0.06716    0.08457
 73 N    -0.09154    0.16863   -0.11200
 74 O     0.02957   -0.00225   -0.11696
 75 O     0.03588    0.14037    0.09621

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.277454    7.094534   24.825667    ( 0.0000,  0.0000,  0.0000)
  73 N      3.238763    4.956317   24.219883    ( 0.0000,  0.0000,  0.0000)
  74 O      3.137857    4.292958   25.149162    ( 0.0000,  0.0000,  0.0000)
  75 O      3.284513    7.903990   24.012114    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:32:02  -3.21   +inf  -352.051926    4      1      
iter:   2  11:36:45  -2.85  -2.52  -354.532385    36     1      
iter:   3  11:41:28  -2.85  -1.88  -353.445614    4      1      
iter:   4  11:46:12  -3.08  -1.98  -352.327713    4      1      
iter:   5  11:50:56  -3.67  -2.27  -351.974736    3      1      
iter:   6  11:55:41  -4.25  -2.97  -351.945425    3      1      
iter:   7  12:00:24  -4.64  -3.09  -351.934671    2      1      
iter:   8  12:05:10  -5.14  -3.49  -351.937504    3      1      
iter:   9  12:09:54  -5.42  -3.56  -351.935333    3      1      
iter:  10  12:14:39  -5.53  -3.71  -351.934735    2      1      
iter:  11  12:19:24  -5.68  -3.69  -351.934331    2      1      
iter:  12  12:24:09  -5.72  -4.23  -351.933967    2      1      
iter:  13  12:28:52  -5.97  -4.30  -351.933558    2      1      
iter:  14  12:33:36  -6.33  -4.30  -351.934390    3      1      
iter:  15  12:38:19  -6.42  -4.19  -351.933608    2      1      
iter:  16  12:43:03  -6.57  -4.26  -351.933888    2      1      
iter:  17  12:47:47  -6.45  -4.02  -351.933458    1      1      
iter:  18  12:52:31  -6.78  -4.40  -351.933556    2      1      
iter:  19  12:57:13  -7.04  -4.95  -351.933485    2      1      
iter:  20  13:01:50  -7.31  -4.75  -351.933668    2      1      
iter:  21  13:06:26  -7.53  -4.59  -351.933552    2      1      

Converged after 21 iterations.

Dipole moment: (-56.966652, -50.383571, 1.093011) |e|*Ang

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

Kinetic:        +45.083247
Potential:     -256.147135
External:        +0.000000
XC:            -162.033111
Entropy (-ST):   -2.227449
Local:          +22.277171
--------------------------
Free energy:   -353.047277
Extrapolated:  -351.933552

Fermi level: -5.93910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.98805    0.13778
  0   346     -5.96808    0.12710
  0   347     -5.94066    0.11197
  0   348     -5.89361    0.08626

  1   345     -5.93264    0.21505
  1   346     -5.91157    0.19183
  1   347     -5.90235    0.18184
  1   348     -5.89982    0.17913



Forces in eV/Ang:
  0 O    -0.00018   -0.02116    0.87739
  1 Pd   -0.00010    0.00233   -0.13056
  2 Pd   -0.00030    0.03964    0.34839
  3 O    -1.44172   -0.00064   -0.73636
  4 O     1.44171   -0.00063   -0.73636
  5 O     0.00033   -0.00457   -1.18955
  6 O     0.00061    0.00423    1.09448
  7 Pd    0.00097   -0.02116    0.28574
  8 Pd    0.00180   -0.03359    0.56788
  9 O    -1.16487    0.00201    0.04729
 10 O     1.16455    0.00063    0.04659
 11 O    -0.00385    0.02605   -0.36850
 12 O    -0.00546    0.24036   -0.13524
 13 Pd    0.00275   -0.05508   -0.08205
 14 Pd    0.00037    0.09575   -0.01503
 15 O     0.05139   -0.02050    0.00965
 16 O    -0.04304   -0.01809    0.01673
 17 O     0.00051    0.00544   -0.08282
 18 O     0.00977   -0.02938    0.01251
 19 Pd   -0.00732    0.03947   -0.24075
 20 Pd    0.00081    0.07864   -0.06427
 21 O    -0.12758   -0.34198    0.55335
 22 O     0.13727   -0.35611    0.56076
 23 O    -0.00164   -0.02548    0.14976
 24 O     0.00013   -0.00054    0.85653
 25 Pd    0.00009   -0.03620   -0.12588
 26 Pd   -0.00014   -0.00113    0.34440
 27 O    -1.45091    0.01386   -0.73480
 28 O     1.45085    0.01378   -0.73482
 29 O    -0.00142   -0.03433   -1.16830
 30 O     0.00026   -0.00139    1.15609
 31 Pd   -0.00021   -0.02641    0.24476
 32 Pd   -0.00039    0.11078    0.59923
 33 O    -1.21672   -0.01373    0.10713
 34 O     1.21720   -0.01021    0.10809
 35 O     0.00115   -0.00903   -0.36936
 36 O     0.02049   -0.19935   -0.14208
 37 Pd   -0.00151    0.01507   -0.15169
 38 Pd   -0.00017   -0.02567   -0.00862
 39 O    -0.04742   -0.01873    0.00662
 40 O     0.04763   -0.01954    0.00956
 41 O    -0.00090   -0.00084   -0.15182
 42 O     0.00174    0.00292    0.01115
 43 Pd   -0.00070   -0.00350   -0.09704
 44 Pd   -0.00384   -0.15338   -0.01612
 45 O    -0.03473   -0.04107    0.01753
 46 O     0.04482   -0.03525    0.03393
 47 O     0.00094    0.03299    0.26998
 48 O    -0.00010    0.01725    0.88060
 49 Pd    0.00042    0.04502   -0.13085
 50 Pd   -0.00012   -0.03931    0.35148
 51 O    -1.45012   -0.01280   -0.73478
 52 O     1.45012   -0.01276   -0.73475
 53 O    -0.00011    0.01134   -1.17642
 54 O     0.00011    0.00019    1.08462
 55 Pd   -0.00010    0.03701    0.26528
 56 Pd    0.00071   -0.00340    0.48335
 57 O    -1.19379    0.02239    0.06448
 58 O     1.19521    0.01994    0.06578
 59 O    -0.00456    0.01200   -0.37505
 60 O     0.00108   -0.01541    0.25953
 61 Pd   -0.00033    0.02457   -0.09486
 62 Pd   -0.00325   -0.00082    0.00593
 63 O     0.04219    0.00391    0.00516
 64 O    -0.03912    0.00362    0.00728
 65 O    -0.00125    0.01614   -0.17135
 66 O     0.00463    0.00297    0.01257
 67 Pd    0.00488    0.03552   -0.29921
 68 Pd   -0.02026   -0.04861   -1.64860
 69 O    -0.10622    0.30864    0.51820
 70 O     0.10585    0.34277    0.53962
 71 O    -0.00587   -0.02526    0.23807
 72 N    -0.01190    0.19157   -0.10875
 73 N    -0.11364   -0.06606    0.17304
 74 O     0.07466    0.20852   -0.37905
 75 O     0.03193   -0.08205    0.29056

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 O                
            O     N               
                                  
          O         Pd            
           Pd   O     O           
        OPd   O   PdO             
          O                       
       Pd   Od  PdO               
        O     O    Pd   O         
          PdO   O                 
            O    Pd   O           
        PdO         Od            
           Pd  Pd     O           
        O   O     PdO             
         Pd   O     O             
            Pd  PdO               
       Pd   O O   OPd   O         
          Pd    O   O             
            O    Pd   O           
        Pd        O               
          O    Pd   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.251798    1.636036   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     3.251798    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     0.000000    1.636036   11.300719    ( 0.0000,  0.0000,  0.0000)
   3 O      1.300719    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   4 O      5.202876    0.000000   11.300719    ( 0.0000,  0.0000,  0.0000)
   5 O      3.251798    1.636036   12.601438    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.636036   13.251798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     0.000000    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.251798    1.636036   14.552517    ( 0.0000,  0.0000,  0.0000)
   9 O      4.552517    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  10 O      1.951079    0.000000   14.552517    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.636036   15.853236    ( 0.0000,  0.0000,  0.0000)
  12 O      3.249873    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      3.278325    7.091945   24.823010    ( 0.0000,  0.0000,  0.0000)
  73 N      3.235730    4.953690   24.220406    ( 0.0000,  0.0000,  0.0000)
  74 O      3.137425    4.290632   25.143920    ( 0.0000,  0.0000,  0.0000)
  75 O      3.285345    7.903674   24.017738    ( 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  13:16:58  -3.39   +inf  -352.371254    4      1      
iter:   2  13:21:40  -2.34  -2.31  -362.929226    37     1      
iter:   3  13:26:24  -2.63  -1.54  -352.487245    34     1      
iter:   4  13:31:08  -3.10  -2.18  -352.269934    4      1      
iter:   5  13:35:50  -3.57  -2.28  -351.963259    3      1      
iter:   6  13:40:33  -4.25  -3.00  -351.941165    3      1      
iter:   7  13:45:16  -4.89  -3.39  -351.939769    3      1      
iter:   8  13:50:00  -5.30  -3.42  -351.936652    2      1      
iter:   9  13:54:44  -5.58  -3.50  -351.936129    2      1      
iter:  10  13:59:27  -5.70  -3.86  -351.935054    3      1      
iter:  11  14:04:10  -5.36  -3.63  -351.937103    3      1      
iter:  12  14:08:54  -5.68  -3.58  -351.935501    3      1      
iter:  13  14:13:37  -5.72  -3.85  -351.934832    2      1      
iter:  14  14:18:20  -5.84  -4.25  -351.934939    2      1      
iter:  15  14:23:02  -6.25  -4.39  -351.934920    2      1      
iter:  16  14:27:45  -6.77  -4.47  -351.934728    2      1      
iter:  17  14:32:29  -7.24  -4.70  -351.934842    2      1      
iter:  18  14:37:14  -7.62  -4.69  -351.934936    2      1      

Converged after 18 iterations.

Dipole moment: (-56.967059, -50.380142, 1.115558) |e|*Ang

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

Kinetic:        +45.897118
Potential:     -256.769993
External:        +0.000000
XC:            -162.261107
Entropy (-ST):   -2.227262
Local:          +22.312677
--------------------------
Free energy:   -353.048567
Extrapolated:  -351.934936

Fermi level: -5.92009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96893    0.13772
  0   346     -5.94906    0.12709
  0   347     -5.92165    0.11198
  0   348     -5.87464    0.08628

  1   345     -5.91375    0.21518
  1   346     -5.89276    0.19204
  1   347     -5.88348    0.18200
  1   348     -5.88081    0.17913



Forces in eV/Ang:
  0 O    -0.00018   -0.02117    0.87579
  1 Pd   -0.00010    0.00230   -0.13091
  2 Pd   -0.00030    0.03960    0.34562
  3 O    -1.44144   -0.00067   -0.73763
  4 O     1.44143   -0.00065   -0.73764
  5 O     0.00035   -0.00459   -1.18971
  6 O     0.00063    0.00418    1.10030
  7 Pd    0.00096   -0.02119    0.28699
  8 Pd    0.00180   -0.03355    0.56903
  9 O    -1.16514    0.00196    0.04751
 10 O     1.16482    0.00057    0.04682
 11 O    -0.00386    0.02598   -0.36742
 12 O    -0.00548    0.24054   -0.13538
 13 Pd    0.00274   -0.05592   -0.07992
 14 Pd    0.00037    0.09568   -0.01302
 15 O     0.05114   -0.02060    0.00991
 16 O    -0.04279   -0.01818    0.01706
 17 O     0.00055    0.00544   -0.08129
 18 O     0.00983   -0.02948    0.01264
 19 Pd   -0.00734    0.03941   -0.23883
 20 Pd    0.00084    0.07774   -0.06010
 21 O    -0.12814   -0.34357    0.55808
 22 O     0.13782   -0.35772    0.56536
 23 O    -0.00169   -0.02545    0.15524
 24 O     0.00013   -0.00052    0.85491
 25 Pd    0.00009   -0.03622   -0.12624
 26 Pd   -0.00014   -0.00110    0.34161
 27 O    -1.45062    0.01387   -0.73609
 28 O     1.45056    0.01378   -0.73611
 29 O    -0.00142   -0.03430   -1.16850
 30 O     0.00028   -0.00135    1.16185
 31 Pd   -0.00021   -0.02644    0.24602
 32 Pd   -0.00037    0.11062    0.60031
 33 O    -1.21698   -0.01373    0.10736
 34 O     1.21746   -0.01021    0.10833
 35 O     0.00115   -0.00902   -0.36827
 36 O     0.02047   -0.19977   -0.14232
 37 Pd   -0.00153    0.01544   -0.14923
 38 Pd   -0.00016   -0.02565   -0.00643
 39 O    -0.04765   -0.01874    0.00675
 40 O     0.04785   -0.01957    0.00975
 41 O    -0.00094   -0.00034   -0.15123
 42 O     0.00174    0.00293    0.01115
 43 Pd   -0.00080   -0.00373   -0.09633
 44 Pd   -0.00349   -0.15303   -0.00583
 45 O    -0.03578   -0.03992    0.02226
 46 O     0.04586   -0.03440    0.03804
 47 O     0.00078    0.03372    0.27760
 48 O    -0.00010    0.01724    0.87901
 49 Pd    0.00041    0.04507   -0.13123
 50 Pd   -0.00012   -0.03930    0.34870
 51 O    -1.44983   -0.01279   -0.73605
 52 O     1.44983   -0.01275   -0.73603
 53 O    -0.00010    0.01135   -1.17667
 54 O     0.00012    0.00018    1.09035
 55 Pd   -0.00010    0.03707    0.26647
 56 Pd    0.00072   -0.00331    0.48429
 57 O    -1.19404    0.02244    0.06473
 58 O     1.19546    0.01999    0.06603
 59 O    -0.00462    0.01207   -0.37406
 60 O     0.00105   -0.01508    0.25975
 61 Pd   -0.00033    0.02532   -0.09280
 62 Pd   -0.00323   -0.00076    0.00825
 63 O     0.04197    0.00402    0.00544
 64 O    -0.03894    0.00374    0.00764
 65 O    -0.00119    0.01488   -0.17410
 66 O     0.00504    0.00291    0.01267
 67 Pd    0.00490    0.03557   -0.29720
 68 Pd   -0.02043   -0.04334   -1.64308
 69 O    -0.10727    0.30974    0.52671
 70 O     0.10696    0.34411    0.54734
 71 O    -0.00604   -0.02563    0.24458
 72 N    -0.02941   -0.06482    0.21483
 73 N    -0.05225    0.19026   -0.24863
 74 O     0.02980   -0.04324    0.00010
 75 O     0.03946    0.16020   -0.00327

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.283879    7.074662   24.825675    ( 0.0000,  0.0000,  0.0000)
  73 N      3.225998    4.943924   24.209995    ( 0.0000,  0.0000,  0.0000)
  74 O      3.133528    4.267213   25.121849    ( 0.0000,  0.0000,  0.0000)
  75 O      3.289325    7.897783   24.036319    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:49:02  -2.32   +inf  -352.054098    3      1      
iter:   2  14:53:46  -2.69  -2.51  -355.230466    4      1      
iter:   3  14:58:30  -3.04  -1.81  -352.090423    4      1      
iter:   4  15:03:16  -3.49  -2.40  -351.952739    4      1      
iter:   5  15:08:00  -4.11  -3.18  -351.938300    3      1      
iter:   6  15:12:45  -4.31  -3.59  -351.939299    3      1      
iter:   7  15:17:28  -4.80  -3.42  -351.936430    3      1      
iter:   8  15:22:11  -4.74  -3.72  -351.943841    3      1      
iter:   9  15:26:54  -4.96  -3.11  -351.935885    2      1      
iter:  10  15:31:37  -5.11  -3.95  -351.936390    2      1      
iter:  11  15:36:22  -5.50  -4.03  -351.935884    2      1      
iter:  12  15:41:05  -5.76  -3.80  -351.936715    3      1      
iter:  13  15:45:49  -5.56  -3.93  -351.935426    3      1      
iter:  14  15:50:33  -5.65  -4.06  -351.936411    3      1      
iter:  15  15:55:15  -5.87  -3.99  -351.935711    2      1      
iter:  16  15:59:59  -6.16  -4.26  -351.935671    2      1      
iter:  17  16:04:43  -6.23  -4.28  -351.936030    2      1      
iter:  18  16:09:26  -6.46  -3.92  -351.935991    2      1      
iter:  19  16:14:08  -6.74  -4.35  -351.935669    2      1      
iter:  20  16:18:52  -6.94  -4.63  -351.935813    2      1      
iter:  21  16:23:36  -7.07  -4.73  -351.935813    2      1      
iter:  22  16:28:20  -6.97  -4.63  -351.935625    2      1      
iter:  23  16:33:04  -7.21  -4.57  -351.935781    2      1      
iter:  24  16:37:42  -7.37  -4.55  -351.935752    2      1      
iter:  25  16:42:19  -7.55  -4.56  -351.935665    2      1      

Converged after 25 iterations.

Dipole moment: (-56.968572, -50.379783, 1.126096) |e|*Ang

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

Kinetic:        +46.729792
Potential:     -257.443505
External:        +0.000000
XC:            -162.395595
Entropy (-ST):   -2.228560
Local:          +22.287923
--------------------------
Free energy:   -353.049944
Extrapolated:  -351.935665

Fermi level: -5.91115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.96137    0.13844
  0   346     -5.94016    0.12712
  0   347     -5.91301    0.11215
  0   348     -5.86653    0.08673

  1   345     -5.90479    0.21516
  1   346     -5.88386    0.19209
  1   347     -5.87438    0.18183
  1   348     -5.87161    0.17886



Forces in eV/Ang:
  0 O    -0.00018   -0.02120    0.87614
  1 Pd   -0.00012    0.00244   -0.12951
  2 Pd   -0.00030    0.03965    0.34948
  3 O    -1.44173   -0.00065   -0.73644
  4 O     1.44172   -0.00064   -0.73645
  5 O     0.00038   -0.00464   -1.18923
  6 O     0.00061    0.00426    1.09755
  7 Pd    0.00096   -0.02118    0.28646
  8 Pd    0.00180   -0.03308    0.56848
  9 O    -1.16498    0.00200    0.04773
 10 O     1.16465    0.00062    0.04703
 11 O    -0.00384    0.02605   -0.36863
 12 O    -0.00550    0.24163   -0.13495
 13 Pd    0.00274   -0.05824   -0.08262
 14 Pd    0.00035    0.09585   -0.01593
 15 O     0.05110   -0.02050    0.00962
 16 O    -0.04275   -0.01810    0.01670
 17 O     0.00061    0.00536   -0.08518
 18 O     0.00983   -0.02959    0.01281
 19 Pd   -0.00739    0.03989   -0.24109
 20 Pd    0.00068    0.07760   -0.06389
 21 O    -0.12867   -0.34470    0.55786
 22 O     0.13852   -0.35865    0.56483
 23 O    -0.00157   -0.02482    0.15602
 24 O     0.00013   -0.00049    0.85525
 25 Pd    0.00007   -0.03615   -0.12482
 26 Pd   -0.00013   -0.00114    0.34541
 27 O    -1.45093    0.01386   -0.73485
 28 O     1.45087    0.01378   -0.73487
 29 O    -0.00137   -0.03419   -1.16810
 30 O     0.00024   -0.00142    1.15923
 31 Pd   -0.00023   -0.02640    0.24553
 32 Pd   -0.00032    0.11011    0.60049
 33 O    -1.21680   -0.01373    0.10743
 34 O     1.21730   -0.01022    0.10840
 35 O     0.00115   -0.00906   -0.36937
 36 O     0.02030   -0.20076   -0.14271
 37 Pd   -0.00154    0.01596   -0.15198
 38 Pd   -0.00012   -0.02568   -0.00913
 39 O    -0.04801   -0.01875    0.00655
 40 O     0.04823   -0.01957    0.00950
 41 O    -0.00084    0.00033   -0.15645
 42 O     0.00175    0.00318    0.01118
 43 Pd   -0.00017   -0.00443   -0.09845
 44 Pd   -0.00454   -0.15679   -0.00264
 45 O    -0.03438   -0.04192    0.02159
 46 O     0.04401   -0.03670    0.03774
 47 O     0.00084    0.03240    0.27949
 48 O    -0.00010    0.01725    0.87935
 49 Pd    0.00039    0.04484   -0.12983
 50 Pd   -0.00012   -0.03932    0.35249
 51 O    -1.45016   -0.01280   -0.73482
 52 O     1.45015   -0.01276   -0.73479
 53 O    -0.00007    0.01134   -1.17583
 54 O     0.00011    0.00018    1.08773
 55 Pd   -0.00009    0.03703    0.26600
 56 Pd    0.00072   -0.00340    0.48323
 57 O    -1.19386    0.02241    0.06488
 58 O     1.19528    0.01997    0.06618
 59 O    -0.00454    0.01204   -0.37517
 60 O     0.00100   -0.01547    0.26140
 61 Pd   -0.00038    0.02785   -0.09614
 62 Pd   -0.00335   -0.00098    0.00526
 63 O     0.04192    0.00394    0.00499
 64 O    -0.03892    0.00372    0.00715
 65 O    -0.00083    0.01269   -0.18313
 66 O     0.00464    0.00286    0.01284
 67 Pd    0.00546    0.03577   -0.30001
 68 Pd   -0.02083   -0.03207   -1.63424
 69 O    -0.10624    0.31260    0.52439
 70 O     0.10614    0.34685    0.54363
 71 O    -0.00659   -0.02554    0.24529
 72 N    -0.05574   -0.32742    0.47836
 73 N     0.04447    0.30354   -0.39227
 74 O     0.03510   -0.08221    0.22429
 75 O     0.01863    0.31081   -0.25073

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.288931    7.057500   24.829997    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216786    4.932810   24.200856    ( 0.0000,  0.0000,  0.0000)
  74 O      3.130054    4.243951   25.101955    ( 0.0000,  0.0000,  0.0000)
  75 O      3.293436    7.889904   24.054032    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:52:54  -2.37   +inf  -352.113663    4      1      
iter:   2  16:57:41  -2.53  -2.50  -356.136874    37     1      
iter:   3  17:02:24  -2.89  -1.73  -352.361713    4      1      
iter:   4  17:07:09  -3.34  -2.23  -352.052016    4      1      
iter:   5  17:11:52  -3.92  -2.49  -351.944771    2      1      
iter:   6  17:16:36  -4.43  -3.31  -351.940315    3      1      
iter:   7  17:21:18  -4.80  -3.44  -351.935755    3      1      
iter:   8  17:26:08  -4.79  -3.41  -351.936139    3      1      
iter:   9  17:30:52  -4.92  -3.71  -351.935613    2      1      
iter:  10  17:35:36  -5.33  -3.79  -351.935980    3      1      
iter:  11  17:40:22  -5.27  -3.56  -351.935303    3      1      
iter:  12  17:45:08  -5.52  -4.13  -351.935698    2      1      
iter:  13  17:49:53  -5.72  -3.89  -351.934144    3      1      
iter:  14  17:54:38  -5.87  -3.81  -351.935425    3      1      
iter:  15  17:59:24  -5.65  -3.69  -351.935146    2      1      
iter:  16  18:04:12  -5.86  -4.05  -351.934760    2      1      
iter:  17  18:08:58  -6.25  -4.38  -351.934960    2      1      
iter:  18  18:13:45  -6.53  -4.52  -351.934959    2      1      
iter:  19  18:18:29  -6.98  -4.51  -351.934684    2      1      
iter:  20  18:23:14  -7.06  -4.56  -351.934893    2      1      
iter:  21  18:27:58  -7.27  -4.45  -351.934938    2      1      
iter:  22  18:32:44  -7.21  -4.67  -351.934709    2      1      
iter:  23  18:37:21  -7.26  -4.62  -351.934927    2      1      
iter:  24  18:41:59  -7.41  -4.76  -351.934812    2      1      

Converged after 24 iterations.

Dipole moment: (-56.969567, -50.380753, 1.136333) |e|*Ang

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

Kinetic:        +47.238291
Potential:     -257.850016
External:        +0.000000
XC:            -162.498325
Entropy (-ST):   -2.229619
Local:          +22.290047
--------------------------
Free energy:   -353.049622
Extrapolated:  -351.934812

Fermi level: -5.90277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.95437    0.13916
  0   346     -5.93188    0.12717
  0   347     -5.90497    0.11233
  0   348     -5.85900    0.08717

  1   345     -5.89652    0.21528
  1   346     -5.87557    0.19218
  1   347     -5.86594    0.18175
  1   348     -5.86306    0.17866



Forces in eV/Ang:
  0 O    -0.00018   -0.02124    0.87656
  1 Pd   -0.00014    0.00254   -0.12926
  2 Pd   -0.00030    0.03965    0.34970
  3 O    -1.44218   -0.00066   -0.73632
  4 O     1.44217   -0.00065   -0.73633
  5 O     0.00040   -0.00475   -1.18913
  6 O     0.00061    0.00428    1.09453
  7 Pd    0.00096   -0.02119    0.28514
  8 Pd    0.00180   -0.03264    0.56749
  9 O    -1.16505    0.00201    0.04722
 10 O     1.16472    0.00062    0.04654
 11 O    -0.00383    0.02604   -0.36921
 12 O    -0.00550    0.24324   -0.13537
 13 Pd    0.00272   -0.05991   -0.08387
 14 Pd    0.00033    0.09603   -0.01686
 15 O     0.05119   -0.02052    0.00915
 16 O    -0.04284   -0.01814    0.01624
 17 O     0.00070    0.00531   -0.08794
 18 O     0.00982   -0.02955    0.01317
 19 Pd   -0.00737    0.03979   -0.24154
 20 Pd    0.00058    0.07730   -0.06386
 21 O    -0.12906   -0.34652    0.55905
 22 O     0.13900   -0.36050    0.56588
 23 O    -0.00157   -0.02427    0.15794
 24 O     0.00013   -0.00045    0.85565
 25 Pd    0.00005   -0.03609   -0.12456
 26 Pd   -0.00013   -0.00114    0.34561
 27 O    -1.45139    0.01386   -0.73470
 28 O     1.45133    0.01378   -0.73472
 29 O    -0.00135   -0.03407   -1.16821
 30 O     0.00022   -0.00143    1.15626
 31 Pd   -0.00024   -0.02640    0.24424
 32 Pd   -0.00027    0.10966    0.60008
 33 O    -1.21687   -0.01370    0.10682
 34 O     1.21739   -0.01022    0.10780
 35 O     0.00114   -0.00906   -0.36983
 36 O     0.02021   -0.20230   -0.14408
 37 Pd   -0.00153    0.01629   -0.15289
 38 Pd   -0.00010   -0.02580   -0.00989
 39 O    -0.04826   -0.01876    0.00605
 40 O     0.04848   -0.01958    0.00903
 41 O    -0.00080    0.00112   -0.16117
 42 O     0.00171    0.00310    0.01143
 43 Pd    0.00023   -0.00463   -0.09929
 44 Pd   -0.00547   -0.15902    0.00680
 45 O    -0.03324   -0.04286    0.02179
 46 O     0.04264   -0.03819    0.03752
 47 O     0.00103    0.03213    0.28289
 48 O    -0.00010    0.01724    0.87977
 49 Pd    0.00037    0.04467   -0.12959
 50 Pd   -0.00012   -0.03932    0.35270
 51 O    -1.45062   -0.01279   -0.73469
 52 O     1.45062   -0.01274   -0.73466
 53 O    -0.00005    0.01136   -1.17535
 54 O     0.00011    0.00017    1.08472
 55 Pd   -0.00009    0.03705    0.26471
 56 Pd    0.00073   -0.00347    0.48155
 57 O    -1.19389    0.02239    0.06433
 58 O     1.19532    0.01996    0.06564
 59 O    -0.00451    0.01205   -0.37571
 60 O     0.00095   -0.01575    0.26252
 61 Pd   -0.00041    0.02977   -0.09781
 62 Pd   -0.00342   -0.00108    0.00430
 63 O     0.04196    0.00396    0.00442
 64 O    -0.03900    0.00379    0.00662
 65 O    -0.00056    0.01049   -0.19217
 66 O     0.00446    0.00289    0.01335
 67 Pd    0.00598    0.03608   -0.29982
 68 Pd   -0.02139   -0.02256   -1.63175
 69 O    -0.10582    0.31507    0.52664
 70 O     0.10598    0.34976    0.54446
 71 O    -0.00674   -0.02610    0.24724
 72 N    -0.00686   -0.41626    0.66583
 73 N     0.05564    0.38409   -0.59682
 74 O    -0.00169   -0.21742    0.31662
 75 O     0.03682    0.46367   -0.42535

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.294028    7.041256   24.834654    ( 0.0000,  0.0000,  0.0000)
  73 N      3.207558    4.921395   24.192112    ( 0.0000,  0.0000,  0.0000)
  74 O      3.126636    4.220936   25.083150    ( 0.0000,  0.0000,  0.0000)
  75 O      3.297708    7.881989   24.070933    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:52:32  -2.39   +inf  -352.194949    3      1      
iter:   2  18:57:17  -2.30  -2.36  -362.893636    37     1      
iter:   3  19:02:03  -2.79  -1.53  -352.135856    36     1      
iter:   4  19:06:49  -3.24  -2.33  -352.095671    4      1      
iter:   5  19:11:34  -3.56  -2.45  -351.957558    3      1      
iter:   6  19:16:18  -4.36  -2.95  -351.935697    3      1      
iter:   7  19:21:01  -4.63  -3.43  -351.935694    3      1      
iter:   8  19:25:46  -4.89  -3.51  -351.934817    3      1      
iter:   9  19:30:29  -4.91  -3.48  -351.933613    2      1      
iter:  10  19:35:13  -5.05  -3.87  -351.933916    3      1      
iter:  11  19:39:57  -5.50  -3.99  -351.933223    2      1      
iter:  12  19:44:40  -5.64  -4.08  -351.933836    3      1      
iter:  13  19:49:23  -5.77  -4.31  -351.933258    2      1      
iter:  14  19:54:06  -5.86  -4.17  -351.933054    2      1      
iter:  15  19:58:50  -6.19  -3.64  -351.933225    2      1      
iter:  16  20:03:34  -6.43  -4.43  -351.933387    2      1      
iter:  17  20:08:17  -6.87  -4.60  -351.933161    2      1      
iter:  18  20:13:01  -7.17  -4.63  -351.933224    2      1      
iter:  19  20:17:46  -7.19  -4.65  -351.933301    2      1      
iter:  20  20:22:22  -7.30  -4.48  -351.933117    2      1      
iter:  21  20:27:00  -7.61  -4.69  -351.933165    2      1      

Converged after 21 iterations.

Dipole moment: (-56.970708, -50.381666, 1.144863) |e|*Ang

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

Kinetic:        +47.578588
Potential:     -258.115876
External:        +0.000000
XC:            -162.572981
Entropy (-ST):   -2.230897
Local:          +22.292553
--------------------------
Free energy:   -353.048614
Extrapolated:  -351.933165

Fermi level: -5.89529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   345     -5.94804    0.13976
  0   346     -5.92426    0.12709
  0   347     -5.89750    0.11234
  0   348     -5.85212    0.08749

  1   345     -5.88905    0.21529
  1   346     -5.86825    0.19236
  1   347     -5.85854    0.18184
  1   348     -5.85559    0.17868



Forces in eV/Ang:
  0 O    -0.00018   -0.02127    0.87620
  1 Pd   -0.00016    0.00264   -0.12852
  2 Pd   -0.00030    0.03967    0.34988
  3 O    -1.44198   -0.00066   -0.73696
  4 O     1.44197   -0.00066   -0.73697
  5 O     0.00043   -0.00484   -1.18932
  6 O     0.00061    0.00432    1.09823
  7 Pd    0.00095   -0.02123    0.28618
  8 Pd    0.00180   -0.03220    0.56863
  9 O    -1.16510    0.00201    0.04729
 10 O     1.16477    0.00062    0.04661
 11 O    -0.00382    0.02605   -0.36907
 12 O    -0.00552    0.24434   -0.13555
 13 Pd    0.00270   -0.06146   -0.08421
 14 Pd    0.00032    0.09613   -0.01709
 15 O     0.05120   -0.02047    0.00907
 16 O    -0.04285   -0.01810    0.01619
 17 O     0.00076    0.00545   -0.08933
 18 O     0.00986   -0.02962    0.01252
 19 Pd   -0.00725    0.03970   -0.24194
 20 Pd    0.00054    0.07640   -0.06588
 21 O    -0.12960   -0.34824    0.56070
 22 O     0.13957   -0.36233    0.56771
 23 O    -0.00164   -0.02414    0.15977
 24 O     0.00012   -0.00041    0.85528
 25 Pd    0.00003   -0.03598   -0.12382
 26 Pd   -0.00012   -0.00114    0.34575
 27 O    -1.45119    0.01388   -0.73529
 28 O     1.45114    0.01380   -0.73532
 29 O    -0.00132   -0.03398   -1.16862
 30 O     0.00021   -0.00144    1.15994
 31 Pd   -0.00024   -0.02638    0.24533
 32 Pd   -0.00023    0.10924    0.60176
 33 O    -1.21689   -0.01369    0.10674
 34 O     1.21742   -0.01021    0.10774
 35 O     0.00114   -0.00905   -0.36955
 36 O     0.02010   -0.20329   -0.14508
 37 Pd   -0.00153    0.01656   -0.15292
 38 Pd   -0.00008   -0.02578   -0.01003
 39 O    -0.04854   -0.01878    0.00605
 40 O     0.04877   -0.01962    0.00904
 41 O    -0.00082    0.00188   -0.16443
 42 O     0.00164    0.00309    0.01080
 43 Pd    0.00035   -0.00499   -0.10088
 44 Pd   -0.00581   -0.15961    0.01433
 45 O    -0.03257   -0.04386    0.02183
 46 O     0.04187   -0.04017    0.03662
 47 O     0.00048    0.03251    0.28616
 48 O    -0.00010    0.01723    0.87941
 49 Pd    0.00034    0.04446   -0.12886
 50 Pd   -0.00012   -0.03933    0.35288
 51 O    -1.45043   -0.01280   -0.73530
 52 O     1.45043   -0.01276   -0.73526
 53 O    -0.00001    0.01140   -1.17526
 54 O     0.00011    0.00014    1.08845
 55 Pd   -0.00008    0.03706    0.26583
 56 Pd    0.00073   -0.00357    0.48200
 57 O    -1.19389    0.02238    0.06437
 58 O     1.19532    0.01996    0.06569
 59 O    -0.00451    0.01204   -0.37564
 60 O     0.00090   -0.01600    0.26383
 61 Pd   -0.00042    0.03157   -0.09853
 62 Pd   -0.00346   -0.00125    0.00396
 63 O     0.04184    0.00394    0.00424
 64 O    -0.03893    0.00381    0.00651
 65 O    -0.00022    0.00830   -0.19693
 66 O     0.00461    0.00291    0.01293
 67 Pd    0.00645    0.03650   -0.29929
 68 Pd   -0.02242   -0.01463   -1.62800
 69 O    -0.10578    0.31741    0.53025
 70 O     0.10619    0.35296    0.54653
 71 O    -0.00670   -0.02678    0.24936
 72 N    -0.02176   -0.55682    0.83561
 73 N     0.05311    0.49131   -0.68369
 74 O     0.00435   -0.23515    0.44986
 75 O     0.00808    0.59542   -0.51939

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                   NO             
                 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      3.298483    7.024952   24.839217    ( 0.0000,  0.0000,  0.0000)
  73 N      3.198025    4.909905   24.184801    ( 0.0000,  0.0000,  0.0000)
  74 O      3.123625    4.199134   25.066539    ( 0.0000,  0.0000,  0.0000)
  75 O      3.301831    7.874393   24.087654    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.503596   9.816217  33.007191
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:41:17  -2.43   +inf  -352.048467    3      1      
iter:   2  20:46:01  -2.69  -2.59  -354.911120    4      1      
iter:   3  20:50:45  -3.04  -1.82  -352.198837    4      1      
iter:   4  20:55:29  -3.51  -2.33  -351.972968    4      1      
iter:   5  21:00:14  -4.08  -2.71  -351.937404    3      1      
iter:   6  21:04:58  -4.58  -3.52  -351.934422    3      1      
iter:   7  21:09:42  -4.81  -3.54  -351.931785    3      1      
iter:   8  21:14:24  -4.75  -3.43  -351.932556    3      1      
iter:   9  21:19:10  -5.02  -3.78  -351.931834    2      1      
iter:  10  21:23:54  -5.27  -4.02  -351.931863    2      1      
iter:  11  21:28:36  -5.58  -3.82  -351.932010    3      1      
iter:  12  21:33:19  -5.88  -3.92  -351.932115    2      1      
iter:  13  21:38:02  -5.71  -3.79  -351.930911    2      1      
iter:  14  21:42:45  -5.93  -4.02  -351.931973    3      1      
iter:  15  21:47:28  -6.06  -4.26  -351.931612    2      1      
iter:  16  21:52:13  -6.04  -4.44  -351.931355    2      1      
iter:  17  21:56:58  -6.21  -4.35  -351.931695    2      1      
iter:  18  22:01:42  -6.47  -4.23  -351.931847    2      1      
iter:  19  22:06:24  -6.79  -4.06  -351.931449    2      1      
iter:  20  22:11:06  -7.15  -4.44  -351.931603    2      1      
iter:  21  22:15:50  -7.17  -4.52  -351.931598    2      1      
iter:  22  22:20:35  -7.05  -4.70  -351.931424    2      1      
