Jure if you are interested in understanding why missing the core produce wrong surfaces and so charges have a look on this:
http://pubs.acs.org/doi/abs/10.1021/jp901753p ________________________________________ > 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
