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

[Paolo Giannozzi]

On Apr 5, 2012, at 10:37 , Nicola Marzari wrote:

> It might be that LDA doesn't bind many anions (a failure of lda).

I vaguely remember it doesn't bind any (not even F-)

> Not sure what the solution could be

self-interaction-free functionals ...

> - maybe only a small filling on the last electron?

This might work. I don't think there is any need to use a
negatively charged reference configuration to deal with
anions, though

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222