core-hole.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 44 steps

 state  occupation         eigenvalue          <r>
 nl                  [Hartree]        [eV]    [Bohr]
-----------------------------------------------------
 1s        2.000   -861.849720   -23452.13373  0.033
 2s        2.000   -123.980898    -3373.69326  0.144
 2p        6.000   -115.217325    -3135.22421  0.123
 3s        2.000    -22.653043     -616.42091  0.390
 3p        6.000    -19.155972     -521.26074  0.382
 3d        9.500    -12.718196     -346.07986  0.355
 4s        2.000     -3.137922      -85.38723  0.968
 4p        6.000     -2.048795      -55.75057  1.044
 4d       10.000     -0.352013       -9.57876  1.463
 5s        0.000     -0.231791       -6.30737  3.266
 5p        0.000     -0.102168       -2.78014  4.536

Energies:          [Hartree]           [eV]
--------------------------------------------
 kinetic        +4930.697853  +134171.17012
 coulomb (e-e)  +2009.968892   +54694.05879
 coulomb (e-n) -11733.920324  -319296.34853
 xc              -140.123847    -3812.96545
 total          -4933.377426  -134244.08506

Exact exchange energy: -137.618796 Hartree, -3744.79952 eV

Solving scalar-relativistic Schrödinger equation using finite difference:
...............................................................
Converged in 62 steps

 state  occupation         eigenvalue          <r>
 nl                  [Hartree]        [eV]    [Bohr]
-----------------------------------------------------
 1s        2.000   -888.833267   -24186.39370  0.032
 2s        2.000   -130.428894    -3549.15224  0.138
 2p        6.000   -117.015156    -3184.14571  0.121
 3s        2.000    -23.943247     -651.52917  0.378
 3p        6.000    -19.534299     -531.55553  0.377
 3d        9.500    -12.559360     -341.75772  0.355
 4s        2.000     -3.390636      -92.26393  0.938
 4p        6.000     -2.120704      -57.70733  1.031
 4d       10.000     -0.346563       -9.43046  1.477
 5s        0.000     -0.253222       -6.89052  3.115
 5p        0.000     -0.106863       -2.90789  4.433

Energies:          [Hartree]           [eV]
--------------------------------------------
 kinetic        +5227.692849  +142252.81848
 coulomb (e-e)  +2035.298008   +55383.29937
 coulomb (e-n) -12159.552424  -330878.39199
 xc              -143.182585    -3896.19797
 total          -5039.744151  -137138.47211

Exact exchange energy: -140.557383 Hartree, -3824.76257 eV

Generating PAW PBE setup for Pd
Shape function: exp(-alpha*r^2), alpha=1.9 Bohr^-2
Core electrons: 35.5
Valence electrons: 10.0
Constructing smooth local potential for r < 2.400
Constructing smooth pseudo core density for r < 2.304
Pseudo core electrons: 1.344578

Projectors:
 state  occ         energy             norm        rcut
 nl            [Hartree]  [eV]      [electrons]   [Bohr]
----------------------------------------------------------
 5s    0.00  -0.253222   -6.89052      1.042       2.40
  s           0.746778   20.32087                  2.40
 5p    0.00  -0.106863   -2.90789      0.996       2.40
  p           0.893137   24.30351                  2.40
 4d   10.00  -0.346563   -9.43046      0.400       2.40
  d           0.653437   17.78093                  2.40

Checking eigenvalues of Pd pseudo atom using a Gaussian basis set:
                 AE [eV]        PS [eV]      error [eV]
 1s   2       -24186.394
 2s   2        -3549.152
 3s   2         -651.529
 4s   2          -92.264
 5s   0           -6.891         -6.886          0.005
                  -1.046         -1.108         -0.062
                  -0.122         -0.170         -0.048
                   1.352          1.269         -0.083
                   4.030          3.898         -0.132
                   8.799          8.570         -0.229
                  17.349         16.929         -0.420
 2p   6        -3184.146
 3p   6         -531.556
 4p   6          -57.707
 5p   0           -2.908         -2.902          0.005
                  -0.561         -0.565         -0.003
                   0.252          0.212         -0.039
                   1.676          1.645         -0.031
                   4.039          3.977         -0.062
                   7.853          7.762         -0.090
                  14.097         13.969         -0.128
 3d   9         -341.758
 4d  10           -9.430         -9.427          0.004
                  -0.424         -0.422          0.002
                   0.130          0.104         -0.026
                   1.121          1.112         -0.010
                   2.738          2.725         -0.012
                   5.235          5.238          0.003
                   9.077          9.093          0.015
EXX (core-core): -134.628617694 Hartree