Re: [SIESTA-L] SOC "spin-orbit coupling" error
Thank you for your response !
Re: [SIESTA-L] SOC "spin-orbit coupling" error
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
Re: [SIESTA-L] SOC "spin-orbit coupling" error
Please check your pseudopotential that you are using for "species 1". It might not be fully relativistic. Best, Saif Ullah Departamento de Física Instituto de Ciências Exatas - ICE Universidade Federal de Juiz de Fora - UFJF Juiz de Fora - MG - Brazil - CEP 36036-330 sul...@fisica.ufjf.br Cell# +55 32 9110-7851 <+55%2032%209110-7851> https://www.researchgate.net/profile/Saif_Ullah41 On Tue, Mar 13, 2018 at 6:00 PM, Koussai LAZAARwrote: > 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 >
[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