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 P. > Thanks in advance > > > with regards > > S. Appalakondaiah > > Research scholar > > University of Hyderabad > > Hyderabad > India > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
