Dear all,
Is there some way to use "custom" exchange-correlation functionals in
QE? For example, in CASTEP, as well as using the standard functionals,
you are able to define something such as
%block xc_definition
LDA-X 0.20127148358147
B88_X 0.79872851641853
LYP_C 0.61544187700225
LDA-C 0.38455812297775
%endblock xc_definition
where you mix together fractions of different standard functionals. I
ask this because I have some custom exchange-correlation functionals
that have been carefully fitted to work in a certain situation (in fact
one of them is defined by the ratios given above).
I know developers on other codes have somewhat hidden features like this
away in order to discourage users from just fiddling with ratios until
they get the answers they want/expect with no real meaning behind them,
so I thought I'd check here if such a feature exists.
Best wishes,
Alice
Department of Physics
University of Cambridge
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