Dear Alberto,

Thank you very much for your clarifications.

How can I change the exchange part by that of the vdW functional?


[]'s,

Camps

On Wed, Feb 17, 2016 at 9:36 AM, Alberto Garcia <alber...@icmab.es> wrote:

> Hi,
>
> There is a subtle point concerning the use of the pseudopotential
> approximation with van der Waals functionals. In short, since the vdW xc
> term
> is non-local, the influence of the core can extend beyond the nominal
> "pseudopotential cutoff", leading to pseudos that can be pathological (for
> example, by converging to the coulomb tail too far out).
>
> For this reason, pseudopotentials generated with van der Waals functionals
> are not recommended. Instead, we recommend to generate the pseudopotentials
> with a good GGA functional like PBE, optionally changing the exchange part
> by that of the vdW functional to be used.
>
> This note will be added to the Siesta documentation as soon as possible.
>
>  Best regards,
>
>   Alberto
>
>
> On 17 Feb 2016, at 00:56, I. Camps <ica...@gmail.com> wrote:
>
> > Hello Ticu,
> >
> > You have to generate your own vdW-DFT pseudos.
> >
> > What I did:
> > - Download any INP (LDA or GGA) file from the SIESTA pseudos database
> for your atoms,
> > - Change the head of the INP file and put the corresponding code for
> your desired flavor of vdW-DFT functional (the codes for each functional
> type and the place in the INP file you can find in the ATOM manual),
> > - Generate the pseudo using the ATOM program (comes with SIESTA and
> should be compiled separately with the same arch.file),
> > - Test the generated pseudo with the scripts that come with SIESTA.
> >
> >
> > []'s,
> >
> > Camps
> >
> > On Tue, Feb 16, 2016 at 9:10 PM, ticu Cubot <ticucu...@gmail.com> wrote:
> > Hi Everybody!
> >
> > Because the manual of newly released 4.0b-485 does not address this
> point, I would like to ask you: are the ABINIT pseudopotentials suitable
> for vdW-DFT calculations and, if so, which flavour (_lda, _gga)?
> >
> > Many thanks,
> > ticu
> >
>
>

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