[Pw_forum] Is it possible for all-electron calculation on anions with ld1.x?

[Nicola Marzari]

On 05/04/2012 10:54, 陶鹏 wrote:
> The error turns to warning, but the problem is not solved.
>


Indeed - PBE and PW91 have the same problems with anions as LDA.

Can dl1 deal with Hartree-Fock or hybrids?

But the main point is that you shouldn't have the need to generate a
pseudopotential for an anion - the neutral is transferable enough,
and studyin anions with LDA/PBE/PW91 is in any case a losing proposition.

			nicola



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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL