spin-orbit coupling

Deals with issues related to computation of optical spectra, solving the Bethe-Salpeter equation.

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8813204602
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Joined: Tue Jun 15, 2021 5:53 pm

spin-orbit coupling

Post by 8813204602 » Wed Feb 09, 2022 10:23 am

Dear all,

I have already done the GW calculations without considering the spin-orbit coupling for a two-dimensional material. Now I want to include the spin-orbit effect as well:

1) Should I just import SOC in espresso input files or should I make changes to Yambo inputs as well?

2) Do I have to do all the convergence tests for GW calculations again from the beginning or can I use the same convergent parameters obtained from the GW calculations without spin-orbit effect?

Thanks & Regards ,
Mitra Helmi
Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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Daniele Varsano
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Re: spin-orbit coupling

Post by Daniele Varsano » Wed Feb 09, 2022 4:43 pm

Dear Mitra,
1) Should I just import SOC in espresso input files or should I make changes to Yambo inputs as well?
You just need to perform a QE calculation including SOC, then p2y will recognise it and all the calculation will be done with spinorial wfs using the same inputs.
2) Do I have to do all the convergence tests for GW calculations again from the beginning or can I use the same convergent parameters obtained from the GW calculations without spin-orbit effect?
You can keep probably most of the parameters you obtained without considering SOC, but paying attention to the number of bands (both in X, G, BSE) as the number of occupied states in the presence of SOC is doubled.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

8813204602
Posts: 58
Joined: Tue Jun 15, 2021 5:53 pm

Re: spin-orbit coupling

Post by 8813204602 » Fri Aug 12, 2022 11:11 am

Dear Daniele,

When I use Yambo 5.0.3 to perform BSE calculations on GW calculations with SOC, it writes in the kernel loop section of the report file and in the output:

[SOC] Perturbative SOC : no

Given that the results obtained are different from the case without SOC, does this mean that SOC is not included in the BSE calculations or is it just a typo?

The report file of BSE calculation with SOC is attached.

Best,
Mitra Helmi
Last edited by 8813204602 on Tue Aug 16, 2022 2:55 pm, edited 1 time in total.
Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

User avatar
Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: spin-orbit coupling

Post by Daniele Varsano » Tue Aug 16, 2022 9:35 am

Dear Mitra,

the SOC is included, the message tells you that the SOC term has been included explicitly and not in a perturbative way.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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