Sure. I did not think too much in my answer. What I meant was : use VCA for neighboring atoms in the periodic table,
Am 22.08.2012 08:15, schrieb Fecher, Gerhard: > Does it "realy" work for atoms from different rows as in the Sr-La example, > the total energies should be completely different because of the larger > number of "core" electrons > I guess the result is not Sr-La but Sr-Y (or Sr - 1/2 Zr, etc. as the kind of > atom is not distinguished). > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > ==================================== > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > ________________________________________ > Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at > zeus.theochem.tuwien.ac.at]" im Auftrag von "Peter Blaha [pblaha at > theochem.tuwien.ac.at] > Gesendet: Mittwoch, 22. August 2012 07:40 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Virtual-crystal > > When you increase Z of an atom (with MULT=1) by x, increase also > NE in case.in2 by x. > > Remember: VCA works only for "non-active" electrons in the valence band > (like Sr2+/La3+), but not for active ones (like O/F) > > Am 22.08.2012 06:09, schrieb Jihoon Park: >> Dear Users, >> >> >> I am trying to perform a calculation using "virtual-crystal" method. >> I have found the way to do this and it is as below. >> >> - run through inil_lapw using default atomic numbers >> - edit nuclear charges in case.struct >> - edit corresponding occupancies in case.inst >> - edit the total number of electrons in case.in2 >> - run SCF circle >> >> >> But I do not understand a few things. >> >> First, I do not know how I should change the occupation number. I have >> looked up the manual, but still confused. >> Just say that I want to do x = 0.5 for example, then what should I edit? >> There are numbers like "1.0, 2.0, 3.0 and so on..." >> >> Second, if I want to add one more electron in the unit cell (two f.u., >> therefore x = 0.5), should I just do the # of electron + one in case.in2? >> For example, if the current # of electrons is 25, should I put the # of >> electrons as 26? >> >> >> All my best, >> Jihoon Park >> > > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > ----------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------