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 > > > >
