QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: exenGT on September 4, 2018, 06:12

Title: Spin orbit coupling for selected species
Post by: exenGT on September 4, 2018, 06:12

Dear All,

Is it possible to apply spin orbit coupling to only selected species in a system? Thanks!

Title: Re: Spin orbit coupling for selected species
Post by: JasonRowland on September 7, 2018, 12:29

Quote from: exenGT on September  4, 2018, 06:12

Dear All,

Is it possible to apply spin orbit coupling to only selected species in a system? Thanks!

I don't know much about spin orbit but I take help from here always on my problems : http://www.everyscience.com/Chemistry/Inorganic/Atomic_Structure/i.1107.php

Title: Re: Spin orbit coupling for selected species
Post by: Petr Khomyakov on September 7, 2018, 13:24

For those selected species, you may try using pseudopotentials that do not include SO terms. This is the only thing I could think of.

Title: Re: Spin orbit coupling for selected species
Post by: Anders Blom on October 2, 2018, 22:05

As always the important question is "why"? Why would you want to exclude soc from some species?
Notably, the calculation will still take about the same time even if you do, since all matrices must be expressed in full 2x2 spinor notation as long as soc is enabled somewhere in the system.