Thank you, Danny,
I might add that a few days ago we merged the PSML functionality into the main
('master') branch of Siesta in Gitlab.
(For a guide to the various Siesta versions, see:
https://gitlab.com/siesta-project/siesta/-/wikis/Guide-to-Siesta-versions).
Compilation is now relatively straightforward, with basic help in the page:
https://gitlab.com/siesta-project/siesta/-/wikis/How-to-build-the-master-version-of-Siesta
We are planning a beta release of Siesta 5.X in the next few weeks.
Best regards,
Alberto
----- El 6 de Feb de 2022, a las 08:50, Daniel Bennett db...@cam.ac.uk escribió:
| The PSML pseudopotentials from [ http://www.pseudo-dojo.org/ |
| Pseudo Dojo ] have fully relativistic versions. But you will need to build a
| PSML version of siesta (tutorial [
|
https://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Pseudos/Siesta-abinit/Siesta-Abinit-PSML.pdf
| |
| here ] ). 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/)
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
