Thank you very much. On Mon, Feb 7, 2022 at 3:03 AM Daniel Bennett <db...@cam.ac.uk> wrote:
> The PSML pseudopotentials from Pseudo Dojo <http://www.pseudo-dojo.org/> > have fully relativistic versions. But you will need to build a PSML version > of siesta (tutorial here > <https://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Pseudos/Siesta-abinit/Siesta-Abinit-PSML.pdf>). > It might take some time if you are not used to compiling but I think it is > well worth it if you use siesta often (or plan to). Abinit can also use > PSML pseudos, and it can really come in useful to have two codes, one with > a plane wave basis and one with a local basis, that can use the same > pseudopotential files. For example, you can troubleshoot problems with the > basis set by comparing results against abinit. > > A warning if you are working on 2D materials: as far as I remember, the > fully relativistic pseudos do not work with van der Waals corrections, so > proceed with caution. I tried this a year or two ago and ran into problems. > > Best of luck, > > Danny Bennett > > ------------------------------ > *From:* siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> on behalf of > Bejoy Sikder <bejoy...@gmail.com> > *Sent:* 05 February 2022 14:17 > *To:* siesta-l@uam.es <siesta-l@uam.es> > *Subject:* [SIESTA-L] Fully Relativistic Psuedopotential for SIESTA > > Hello, > > I'm currently working on the DFT calculation of 2D bilayer materials with > SIESTA. I need to include Spin-Orbit coupling in my calculation. But I am > unable to find any fully relativistic pseudopotential available for SIESTA. > > Is there any pseudopotential vault for a fully relativistic .psf file for > SIESTA? Or do I need to generate one by myself? > > Thank you. > > -Bejoy Sikder > > -- > Bejoy Sikder > Lecturer > Ahsanullah University of Science and Technology > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- Bejoy Sikder Lecturer Ahsanullah University of Science and Technology
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
