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
Pseudos with X but not C
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david.waroquiers
- Posts: 138
- Joined: Sat Aug 15, 2009 12:45 am
Re: Pseudos with X but not C
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
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