When I try to use spin orbit coupling by checking the box 'include spin orbit coupling' in the CASTEP Calculation dialogue box with the HSE06 functional and run the calculation, I get the following message:
"Cannot apply spin-orbit coupling.
The following features are currently not supported:
-Non local exchange-correlation potential."
I want to know that if it is possible to run a SOC+HSE06 calculation in Materials Studio with CASTEP. I am using Materials Studio 2017.
I don't think you can in 2017, but it should be fine in recent versions (2020 and 2021). Let me know if there are any problems and I'll fix it!
All the best,
Phil Hasnip
(CASTEP developer)
Just to be clear: there's no problem using Materials Studio 2017 to set up a calculation for a later version of CASTEP. Some of the later CASTEP features won't be accessible in the Materials Studio GUI, of course, but you can always edit the CASTEP input files yourself to activate those.
If you don't already have a free academic CASTEP licence, the details of how to apply for one are here:
http://www.castep.org/CASTEP/GettingCASTEP
Philip James Hasnip The problem persists in version 2020 of Material Studio as well. I want to resolve it but don't know how to.
That's strange, I'm sure I've used this successfully in CASTEP itself. I'll investigate.
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