Dear Koussai, I think the problem is with the pseudo potential. In order to do spin-orbit coupling calculation, you need to have a "relativistic" pseudo potential. You can construct a relativistic pseudo potential file from a non-relativistic one using "ATOM" package.
Here is the manual: https://departments.icmab.es/leem/siesta/zcam14/Manuals/atom.pdf And here is a tutorial by Prof. Javier http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Pseudos/Pseudo-generation/Generate-pseudo.pdf Kind Regards, Afsal ----- Original Message ----- From: "Koussai LAZAAR" <koussaylaz...@gmail.com> To: siesta-l@uam.es Sent: Wednesday, March 14, 2018 6:00:00 AM Subject: [SIESTA-L] SOC "spin-orbit coupling" error Dear SIESTA User, I would thank you if someone tell me how to compute the spin-orbit coupling (SOC calculations ) with SIESTA. I already tried (spin SOC ) but I found this error : ** No spin-orbit potential for species 1" Thanks in advance! Koussai LAZAAR LOMA -Bordeaux
