Hello,
I’m interested in using VCA using mixalch and related flags.
I’ve read the documentation and am comfortable with the options and requirements that are written. What is not clear to me from the documentation is if the pseudopotentials can have partial core corrections, PCC. (I know that the virtual.x software in the Quantum Espresso package explicitly forbids PCCs.)
I’ve skimmed the [Ph.Ghosez, D.Desquesnes, X.Gonze, K.M.Rabe, AIP Conf. Proc. 535, 102 (2000)] paper, and there is no discussion of charge averaging, yet in the examples given no PCC were included.
I’m not sufficiently comfortable with the ABINIT source code to easily determine if PCC and the mixalch options are compatible.
Any advice would be welcome.
Thank you.
Sincerely,
Scott