[Pw_forum] london true and pseudopotentials
paolo.giannozzi at uniud.it
Mon Mar 17 16:28:58 CET 2014
On Mon, 2014-03-17 at 15:00 +0100, yelena wrote:
> For scf calculation with london=.true. , is it necessary for PBE
> pseudopotential to be used? Or pz-vbc is ok to be used?
it is necessary to use PBE as XC functional. If you use london=.true.
with LDA, you will get a large overbinding. As a rule, pseudopotentials
should be generated with the same XC functional that is used in the
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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