[Pw_forum] pp.x ILDOS plots with ultrasoft pseudopotentials

Henning Glawe glawe at mpi-halle.mpg.de
Wed Feb 9 08:23:07 CET 2011

I discovered a problem in the calculation of the ILDOS (plot_num=10) in pp.x,
version 4.2.1, when ultrasoft pseudopotentials are used.
In principle, setting emin to -\infty and emax to E_{Fermi}, the ILDOS should
be identical to the total charge density (except for small differences due to
the smeared occupations around E_Fermi in the density).
This is true if one uses norm-conserving pseudopotentials.

In the case of ultrasoft pseudopotentials, the resulting ILDOS values are of
an unreasonable range (-41 to +240), while the density is in good agreement
with the ncpp-case (only differences coming from the differnces in
valence/core partition).

Is this a known problem?

Mit freundlichen Grüßen
Henning Glawe

Max-Planck-Institut für Mikrostrukturphysik
Weinberg 2, 06120 Halle (Saale), Germany http://www.mpi-halle.de/~theory
Phone: +49-345-5582-613 Fax: +49-345-5511223  Email: glawe at mpi-halle.de

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