Question about the full relativistic pseudopotential

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
jinghang_dai1
Newbie
Newbie
Posts: 4
Joined: Tue Feb 04, 2020 8:49 pm

Question about the full relativistic pseudopotential

#1 Post by jinghang_dai1 » Fri Jun 14, 2024 8:08 pm

Hi! I want to get the band structure of a semi-metal. The pseudopotential is only scalar relativistic. I want to do calculations using the full relativistic pseudopotential. But I cannot find it online. I wonder does VASP has full relativistic pseudopotential? Thank you so much! Looking forward to hearing from you.

Best,
Jinghang

pedro_melo
Global Moderator
Global Moderator
Posts: 127
Joined: Thu Nov 03, 2022 1:03 pm

Re: Question about the full relativistic pseudopotential

#2 Post by pedro_melo » Tue Jun 18, 2024 8:46 am

Dear jinghang_dai1,

The pseudopotentials are indeed generated using only the scalar relativistic equation. However, you are still able to perform relativistic calculations by activating the spin-orbit coupling in the INCAR.

Kind regards,
Pedro

jinghang_dai1
Newbie
Newbie
Posts: 4
Joined: Tue Feb 04, 2020 8:49 pm

Re: Question about the full relativistic pseudopotential

#3 Post by jinghang_dai1 » Tue Jun 18, 2024 4:46 pm

Thanks for your reply! Even though I can activate the spin-orbit coupling, the calculations VASP performs are still based on a scalar relativistic equation, am I right? In short, there is no way to perform full relativistic calculations in VASP, right?

pedro_melo
Global Moderator
Global Moderator
Posts: 127
Joined: Thu Nov 03, 2022 1:03 pm

Re: Question about the full relativistic pseudopotential

#4 Post by pedro_melo » Mon Jun 24, 2024 1:03 pm

Dear jinghang_dai1,

No, VASP does not support full-relativistic calculations. Interactions like spin-orbit coupling are supported by including it as a perturbation to the Hamiltonian.

On a more elaborated note: I think you will find out that there are some papers, specially on materials like Bi2Se3, that there are some consequences from treating spin-orbit coupling as a perturbation vs exactly, both at DFT and GW level. See for instance https://doi.org/10.1103/PhysRevB.100.155147 and some related papers from the same authors. Please keep this in mind when analysing your results.

Kind regards,
Pedro

Post Reply