[Wien] PBE+D2/PBE

[Hamza Bouafia]

Dear Pr. F. Tran

Thank you very much for your reply

We have studied a given compound in several structural phases; with PBE we
found that it is stable in p42/mnm so another work that used PBE+D2 found
that it is stable in p63/mmc.
how can we know which of the two methods is more accurate if there are no
experimental results for comparison?

Le sam. 18 mai 2019 à 21:03, <tran at theochem.tuwien.ac.at> a écrit :

> 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
> >
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