[Pw_forum] london true and pseudopotentials

Paolo Giannozzi paolo.giannozzi at uniud.it
Mon Mar 17 16:28:58 CET 2014

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

 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

More information about the users mailing list