[Pw_forum] Regarding Van der waals corrections for Xe

Paolo Giannozzi 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.

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or pw_forum-request at pwscf.org


> Thanks in advance
> with regards
> S. Appalakondaiah
> Research scholar
> University of Hyderabad
> Hyderabad
> India
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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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