spin orbit interaction

Asked by sameer kumar mallik on 2019-11-25

Is Spin.OrbitStrength necessary for soc calculation in siesta?

what should be its value?

Thanks in advance.

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
Assignee:
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Solved by:
Alberto Garcia
Solved:
2019-11-26
Last query:
2019-11-26
Last reply:
2019-11-26
Alberto Garcia (albertog) said : #1

No, it is just a debugging aid, and only meaningful for the "on-site" approximation to SOC implemented in v4.1-X.
In the "full SOC" implemented in the trunk version it is not possible to fiddle with the strength.

In the SIESTA-4.1 b4 manual page no. 51 it is clearly written that
"Spin.OrbitStrength 1.0(real)
It allows to vary the strength of the spin-orbit interaction from zero to any positive value,including the physical value. This flag is only active when Spin is set to spin-orbit."

So shall we proceed by taking spin orbit strength 1.0 for all kind of materials ??

Best Alberto Garcia (albertog) said : #3

The pseudopotential for a given element has the “strength” of the SOC built in. The flag allows to artificially modify it,
but as said above, it is a debugging/exploratory feature. Just ignore it for real calculations.

> On 26 Nov 2019, at 12:43, sameer kumar mallik <email address hidden> wrote:
>
> Question #686206 on Siesta changed:
> https://answers.launchpad.net/siesta/+question/686206
>
> Status: Answered => Open
>
> sameer kumar mallik is still having a problem:
> In the SIESTA-4.1 b4 manual page no. 51 it is clearly written that
> "Spin.OrbitStrength 1.0(real)
> It allows to vary the strength of the spin-orbit interaction from zero to any positive value,including the physical value. This flag is only active when Spin is set to spin-orbit."
>
> So shall we proceed by taking spin orbit strength 1.0 for all kind of
> materials ??
>
> --
> You received this question notification because you are an answer
> contact for Siesta.

Thank you so much

Thanks Alberto Garcia, that solved my question.