[Wien] PBE+D2/PBE

Hamza Bouafia hamza.bfa at gmail.com
Sat May 18 20:34:14 CEST 2019


Dear Pr. P Blaha and WIEN2k users;


Is PBE+D2 ( Grimme’s D2 correction ) included in the Wien2k code?

I studied many structural phases of a given compound with GGA-PBE and i
have found results that  are inconsistent with those of another paper that
used PBE+D2. how to know which method is the right one (PBE or PBE-D2).?

Thank you in advance
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190518/de004ddf/attachment.html>


More information about the Wien mailing list