Siesta

transiesta calculation with spin-orbit coupling

Asked by Yunpeng Wang

Hi siesta/transiesta developers and users,
The new version 4.1-b2 of siesta support spin orbit coupling feature. Is it possible to include the spin-orbit coupling to transiesta calculations? I started from Tests/Transiesta-TBTrans/ts_graphene, and added "spin=spin-orbit" to the input files, add used pseudo potentials with spin-orbit coupling. But the following error happens:
ERROR: Electrode: Left
Electrode, nspin = 8
transiesta, nspin = 4

So my question is, is spin-orbit feature supported by transiesta transport calculations?

Best,
Yun-Peng Wang

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Nick Papior
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Nick Papior (nickpapior) said : 		#1

No transiesta only supports spin polarised calculations.

On 10 Dec 2016 3:47 am, "Yunpeng Wang" <email address hidden>
wrote:

> New question #406605 on Siesta:
> https://answers.launchpad.net/siesta/+question/406605
>
> Hi siesta/transiesta developers and users,
> The new version 4.1-b2 of siesta support spin orbit coupling feature. Is
> it possible to include the spin-orbit coupling to transiesta calculations?
> I started from Tests/Transiesta-TBTrans/ts_graphene, and added
> "spin=spin-orbit" to the input files, add used pseudo potentials with
> spin-orbit coupling. But the following error happens:
> ERROR: Electrode: Left
> Electrode, nspin = 8
> transiesta, nspin = 4
>
> So my question is, is spin-orbit feature supported by transiesta transport
> calculations?
>
> Best,
> Yun-Peng Wang
>
> --
> You received this question notification because you are an answer
> contact for Siesta.
>

Revision history for this message
Yunpeng Wang (ypwang) said : 		#2

Thanks for your reply. Do the developers have plane to allow spin orbit coupling in transiesta in the future? Thanks!

Revision history for this message
Best Nick Papior (nickpapior) said : 		#3

I currently have no experience with implementing spin-orbit in DFT. So from
my side I can say that there are no plans anytime soon.

On 10 Dec 2016 6:32 am, "Yunpeng Wang" <email address hidden>
wrote:

> Question #406605 on Siesta changed:
> https://answers.launchpad.net/siesta/+question/406605
>
> Status: Answered => Open
>
> Yunpeng Wang is still having a problem:
> Thanks for your reply. Do the developers have plane to allow spin orbit
> coupling in transiesta in the future? Thanks!
>
> --
> You received this question notification because you are an answer
> contact for Siesta.
>

Revision history for this message
Yunpeng Wang (ypwang) said : 		#4

Thanks Nick Papior, that solved my question.