[QE-users] Spin polarized calculation not implemented for "optbk88" functional

[Paolo Giannozzi]

On Fri, Jul 3, 2020 at 1:36 AM Shen, Ziheng <zshen83 at gatech.edu> wrote:

I’m wondering is spin-polarized calculation only available for standard
> functionals such as PBE?
>

spin-polarized calculations are available for  many functionals, but not
all. The less  "standard" a functional is, the harder and  less likely a
spin-polarized implementation is.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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