On Mon, 27 Jul 2015 06:54:08 -0400 Axel Kohlmeyer <[email protected]> wrote:
> please note that this procedure is missing the contributions from the > core electrons of the pseudopotentials and thus the results may be off > or completely bogus. I don't understand why this should happen. Bader's method looks for surfaces of minimal charge density between atoms. What do core electrons have to do with this? Please clarify. Thank you, Jure _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
