[Pw_forum] Regarding Van der waals corrections for Xe
paolo.giannozzi at uniud.it
Sun Dec 15 09:33:50 CET 2013
On Sat, 2013-12-14 at 23:07 +0530, Kondaiah Samudrala wrote:
> There is no C6 value for Xe. Whether I can use for "london=.true."
> option for Xe base compounds???
you are using an old version of the code (thus wasting your time
and mine). All elements up to Z=86 are included in recent versions.
> Whether london=.true. for all functionals ( i mean, LDA, PW91, PBEsol)
> or explicitly for PBE only????
the semiempirical correction can be used together with any XC
functional, but the parameters are tailored for PBE.
Please post to pw_forum at pwscf.org, not to pw_forum-owner at pwscf.org
or pw_forum-request at pwscf.org
> Thanks in advance
> with regards
> S. Appalakondaiah
> Research scholar
> University of Hyderabad
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> Pw_forum at pwscf.org
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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