The PSML pseudopotentials from Pseudo Dojo<> have 
fully relativistic versions. But you will need to build a PSML version of 
siesta (tutorial 
 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: <> on behalf of Bejoy 
Sikder <>
Sent: 05 February 2022 14:17
To: <>
Subject: [SIESTA-L] Fully Relativistic Psuedopotential for SIESTA


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
Ahsanullah University of Science and Technology
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (

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