[Pw_forum] london true and pseudopotentials

yelena yelena at ipb.ac.rs
Mon Mar 17 16:56:55 CET 2014

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.

More information about the users mailing list