This recommendation has nothing to do with physics, but with computational details. For metals (all systems which do not have a gap) the tetrahedral method including "Blöchl-corrections" (quadratic contributions) may lead to "negative occupations". While this is ok for the normal scf cycle, joint may not understand this properly and your optic may be affected.
Am 07.12.2013 22:31, schrieb ali ghafari:
Dear Prof. Blaha and Users for calculations of optic properties (page 157 of UG), in the metalic system we should put "TETRA = 101". As you know GGA functional fails to find a gap for correlated electron systems and it predics a metallic behavior. My question is, should we put "TETRA = 101" for the correlated electron systems? Best Regards? Ali _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
