[Pw_forum] Pt PP problem with RRKJ3 - one pseudo wave is zero
giannozz at nest.sns.it
Mon Feb 28 12:06:48 CET 2005
On Friday 25 February 2005 22:44, Eduardo J. Lamas wrote:
> After drawing the pseudowavefunctions I found that the column
> associated to the s wave is all zeros.
it is a known problem, but it doesn't affect the generation of the PP
> I have to use latter correction, because if not used the all electron
> wfc will fail to converge.
don't take too seriously those warnings: usually they are present only
in the first scf iterations. In any case, you can use a different (ionized)
> But I am departing from the recipe given in the
> manual for obtaining revPBE. Is that a serious problem?
the Latter correction forces the potential to have the correct
asymptotic behavior. It is a sort of "poor-man" self-interaction
correction. In principle one should perform the calculation in
the solid or molecule using the Latter correction as well, to be
consistent, but this is of course not possible. In most cases the
asymptotic behavior of the potential is not that important in a
solid, but in some cases it is. In DFT it is wrong anyway.
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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