Siesta

SOI & Band structures

Asked by Jan Cuperus

Hello,

I am using Siesta v4.1-b4 and currently trying to perform calculations with Spin-orbit coupling. Therefore, I have watched the tutorial videos from the siesta school (https://icn2.cat/en/open-knowledge-program/open-knowledge-program-sessions?session=8). In there, band structures are computed from calculations ran with SOI. However, when I am doing calculations with SOI, no .WFSX files are generated, as "this is not implemented in the current version", so i cannot generate band structures. Am i missing an option, or are the band structures from the video generated with "home-made" scripts that are not in Siesta yet?

Thanks for any help, in advance!

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Nick Papior
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Best Nick Papior (nickpapior) said : 		#1

The band structure is in progress being developed and should be part of the coming siesta-4.1 release.

For now you can use sisl to generate band-structures for NC/SOC calculations:

The method is as outlined here, simply exchange the TSHS file with the spin-orbit calculation equivalent.

http://zerothi.github.io/sisl/docs/latest/tutorials/tutorial_siesta_2.html

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Jan Cuperus (jpcuperus) said : 		#2

Thanks Nick Papior, that solved my question.