ABINIT Discussion Forums

Dear ABINIT Dev. & Users,

I would like to know if there are pseudopotentials usable in ABINIT that mimic the exchange but not the correlation.

Or perhaps equivalently: Is there a way to switch off the inclusion of correlation effects in ABINIT calculations?
would ixc={8, 9, or 12} calculate effectively the exchange but not the correlation?

Thanks,
Témok

Hello,

You should be able to use the exchange only by using the libxc : negative values of ixc corresponds to exchange-correlation functionals from the libxc. You can then use just ixc -001 to get only the Slater exchange for example. For the pseudopotential, you should in principle use a pseudo made with the same exchange-correlation functional. But here I do not know what is your goal by doing an exchange only calculation so you might just use an LDA pseudo (correlation IS important).

David