[Pw_forum] london true and pseudopotentials
paolo.giannozzi at uniud.it
Mon Mar 17 17:56:20 CET 2014
There are three ways: semiempirical dispersions (Grimme DFT+D);
fully nonlocal functionals (vdw-DF etc); Tkatchenko-Scheffler
(only in svn)
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?
> 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.
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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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