[QE-users] two descriptions for pb0x keywords

[Paolo Giannozzi]

Keywords don't have to be necessarily different (but they have to be
non-conflicting): "pb0x" labels both the exchange part and the gradient
correction to exchange in PBE0. The original logic for labelling XC
functionals allowed to use many different functionals, but it has gone out
of control as the number of different XC functionals has exploded.

Paolo

On Tue, Aug 28, 2018 at 11:13 AM, Azadi, Sam <s.azadi at imperial.ac.uk> wrote:

> Hi,
>
> According to “funct.f90”  there are two descriptions (exchange and
> gradient correction on exchange) for pb0x keyword:
>
> "pb0x"   (Slater*0.75+HF*0.25)          iexch=6
> "pb0x"   PBE0 (PBE exchange*0.75)       igcx =8
>
> don't they have to be different?
>
> Best,
> Sam
>
> ———
> Sam Azadi
> Imperial College London
>
>
>
>
>
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-- 
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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