On 05/04/2012 10:54, ?? 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
