[Pw_forum] Pt PP problem with RRKJ3 - one pseudo wave is zero

Paolo Giannozzi 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)
reference configuration.

> 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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