[Pw_forum] Doubt on pseudopotential

[Eduardo Ariel Menendez P]

Hello,

Several elements of the 6th row have 4f elBectrons. Hence, I think that
the
valence wavefunctions calculated with plane waves should be orthogonal to
the core 4f orbitals, and an l=3 channel  must be included in the
pseudopotential (otherwise it is the local part). See, for instance, the
Pb pseudopotential

Generated using Vanderbilt code, version   7  3  5
Author: unknown    Generation date:   10    6 2004
Automatically converted from original format
    1        The Pseudo was generated with a Scalar-Relativistic
Calculation
  2.30000000000E+00    Local Potential cutoff radius
nl pn  l   occ               Rcut            Rcut US             E pseu
5D  5  2 10.00     10.00000000000      2.30000000000     -1.56457348858
6S  6  0  2.00     10.00000000000      2.50000000000     -0.90577247611
6P  6  1  2.00     10.00000000000      2.50000000000     -0.27269991105

I think it lacks a 5F nonlocal part, so to ensure orthogonality
with the core 4F orbitals. I also checks Tl, Au,Ta, and it is the same.
For this lack of an F channel there is surely a good reason.
Can someone explain me that reason, please?


Best regards
Eduardo

Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
Ñuñoa, Santiago
Chile
Phone: 56+2+678 74 11
http://fisica.ciencias.uchile.cl/~emenendez/