I am doing a project which has three atoms and all of them are greater than mass number 50. As I know for atoms greater than mass number 50 must included spin orbit interaction. Is this inclusion done by default when the computation is performed in CASTEP code? Is this essential to check spin polarization box to include spin orbit coupling? Thanks in advance.
I don't know how to do this via the Materials Studio GUI, but you can do this directly in CASTEP. Computing the spin-orbit interaction in CASTEP needs two ingredients:
1. A spin-orbit pseudopotential file (.uspso)
2. A vector spin treatment, i.e. in the .param file set:
spin_treatment : vector
(do not set "spin_polarised" or "nspins")
Please also be aware that most exchange-correlation functionals are missing the non-collinear physics, so if you are actually looking at a non-collinear magnetic state you may find LDA is actually the best!
Hope that helps,
Phil Hasnip
(CASTEP Developer)
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box ( include spin orbit coupling) with version of the Materials Studio -2018
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