Pd-_fch.out

Z:               46
Name:            Palladium
Symbol:          Pd
XC-functional:   PBE
Equation:        Schrödinger
Grid points:     2000 (0.00000, 0.00015, 0.00031, ..., 44.139, 47.558)
Exponents:       50 (0.010, 0.014, ..., 76055.183, 105800.000)
Basis functions: 37, 41, 44 (s, p, d)

Solving non-relativistic Schrödinger equation using Gaussian basis-set:
...............................................
Converged in 46 steps

 state  occupation         eigenvalue          <r>
 nl                  [Hartree]        [eV]    [Bohr]
-----------------------------------------------------
 1s        2.000   -862.358049   -23465.96608  0.033
 2s        2.000   -124.510535    -3388.10543  0.144
 2p        6.000   -115.750065    -3149.72081  0.123
 3s        2.000    -22.962753     -624.84856  0.389
 3p        6.000    -19.474236     -529.92113  0.381
 3d        9.000    -13.072954     -355.73333  0.352
 4s        2.000     -3.133065      -85.25506  0.958
 4p        6.000     -2.031416      -55.27767  1.029
 4d       10.000     -0.297871       -8.10549  1.403
 5s        1.000     -0.142437       -3.87591  3.398
 5p        0.000     -0.028081       -0.76413  5.512

Energies:          [Hartree]           [eV]
--------------------------------------------
 kinetic        +4924.441052  +134000.91386
 coulomb (e-e)  +1999.377246   +54405.84530
 coulomb (e-n) -11711.437820  -318684.56823
 xc              -139.497648    -3795.92569
 total          -4927.117170  -134073.73475

Exact exchange energy: -136.324368 Hartree, -3709.57630 eV

Solving scalar-relativistic Schrödinger equation using finite difference:
....................................................................
Converged in 67 steps

 state  occupation         eigenvalue          <r>
 nl                  [Hartree]        [eV]    [Bohr]
-----------------------------------------------------
 1s        2.000   -889.327215   -24199.83471  0.032
 2s        2.000   -130.948120    -3563.28111  0.138
 2p        6.000   -117.536025    -3198.31929  0.121
 3s        2.000    -24.254908     -660.00990  0.377
 3p        6.000    -19.847129     -540.06807  0.375
 3d        9.000    -12.902825     -351.10389  0.352
 4s        2.000     -3.382028      -92.02971  0.928
 4p        6.000     -2.095100      -57.01058  1.016
 4d       10.000     -0.281093       -7.64895  1.420
 5s        1.000     -0.156105       -4.24784  3.231
 5p        0.000     -0.026946       -0.73323  5.429

Energies:          [Hartree]           [eV]
--------------------------------------------
 kinetic        +5221.641755  +142088.15977
 coulomb (e-e)  +2025.143668   +55106.98560
 coulomb (e-n) -12137.800438  -330286.49010
 xc              -142.572420    -3879.59453
 total          -5033.587435  -136970.93926

Exact exchange energy: -139.271435 Hartree, -3789.77012 eV

Generating PAW PBE setup for Pd
Shape function: exp(-alpha*r^2), alpha=2.3 Bohr^-2
Core electrons: 35.0
Valence electrons: 11.0
Constructing smooth local potential for r < 2.200
Constructing smooth pseudo core density for r < 2.400
Pseudo core electrons: 0.947384

Projectors:
 state  occ         energy             norm        rcut
 nl            [Hartree]  [eV]      [electrons]   [Bohr]
----------------------------------------------------------
 5s    1.00  -0.156105   -4.24784      1.025       2.30
  s           0.843895   22.96355                  2.30
 5p    0.00  -0.026946   -0.73323      1.000       2.50
  p           0.973054   26.47817                  2.50
 4d   10.00  -0.281093   -7.64895      0.445       2.20
  d           0.718907   19.56245                  2.20

Checking eigenvalues of Pd pseudo atom using a Gaussian basis set:
                 AE [eV]        PS [eV]      error [eV]
 1s   2       -24199.835
 2s   2        -3563.281
 3s   2         -660.010
 4s   2          -92.030
 5s   1           -4.248         -4.243          0.005
                   0.021          0.035          0.014
                   0.815          0.812         -0.002
                   2.431          2.403         -0.028
                   5.270          5.196         -0.074
                  10.208         10.068         -0.140
                  18.977         18.663         -0.313
 2p   6        -3198.319
 3p   6         -540.068
 4p   6          -57.011
 5p   0           -0.733         -0.729          0.004
                   0.355          0.375          0.020
                   1.211          1.238          0.028
                   2.745          2.760          0.015
                   5.231          5.237          0.006
                   9.201          9.192         -0.009
 3d   9         -351.104
 4d  10           -7.649         -7.644          0.005
                   0.453          0.479          0.025
                   1.059          1.101          0.043
                   2.151          2.183          0.032
                   3.887          3.925          0.037
                   6.497          6.558          0.061
                  10.416         10.494          0.077
EXX (core-core): -135.10292192 Hartree