There are three ways: semiempirical dispersions (Grimme DFT+D); fully nonlocal functionals (vdw-DF etc); Tkatchenko-Scheffler (only in svn)
P. On Mon, 2014-03-17 at 16:56 +0100, yelena wrote: > Thank you! > Is there any other way to include vdW in pw.x calculation? > j. > > On 17 Mar 2014 16:04, Paolo Giannozzi wrote: > > 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 > > calculation > > > > P. > > _______________________________________________ > 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
