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