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/)
