[Pw_forum] london true and pseudopotentials

[Paolo Giannozzi]

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.
> 
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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