Hi, trying to do a band calculation in Materials Studio by using CASTEP Hybrid functions (HSE06 to be precise) with considering spin-orbit coupling. What I get, is an error stating that this combination of configurations, is not still available in Materials Studio 2020. How can I get the job done? Can I do it in QE? If yes, How will be the parameters?
Thanks and god bless anyone helping the researchers.
Hi,
I had a look back in the release notes for Academic CASTEP, which states that the ability to simultaneously calculate SOC with a hybrid functional was introduced in CASTEP 21.1
This would have been bundled with a later version of materials studio than you currently have (probably Materials Studio 21, but definitely Materials Studio 22 or later!)
Since you are working at a University (and I presume are an academic?) you might want to apply for a free license to use the academic release of CASTEP, which would let you use the more up to date code.
Hope that helps,
Robert
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