[Wien] PBE+D2/PBE

[tran at theochem.tuwien.ac.at]

Hi,

Yes PBE+D2 is available in WIEN2k. How to use it is explained in
sections 4.5.12 and 7.2.2 of the user's guide.

F. Tran

On Saturday 2019-05-18 20:34, Hamza Bouafia wrote:

>Date: Sat, 18 May 2019 20:34:14
>From: Hamza Bouafia <hamza.bfa at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] PBE+D2/PBE
>
>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
>
>