[Wien] Engel-Vosko's GGA

Ruben Weht ruweht at cnea.gov.ar
Tue Jul 22 00:51:49 CEST 2003


Dear Dr. Blaha,

This question is not particularly related to WIEN but to DFT in general,
in special to the Engel-Vosko's GGA.

I know that this GGA is a good aproximation for the exchange-correlation
potential, giving reasonable gaps for semiconductors, but it produces bad
total energies, ie. Energy vs Volume curves are wrong.

I am wondering how good are the relative energies among different magnetic
states using this GGA.

For instance, could I obtain good Heisenberg exchange parameters, J, using
it?.

I would appreciate it a lot if you can send me some reference about this
subject.

My best regards,

			Ruben

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