Re: [SIESTA-L] SOC "spin-orbit coupling" error

[Koussai LAZAAR]

Thank you for your response ​​!

Re: [SIESTA-L] SOC "spin-orbit coupling" error

[KAREEKUNNAN Afsal]

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" 
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

[Saif Ullah]

 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 LAZAAR 
wrote:

> 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
>