Dear Masoud,
have a look at Shobhana Narasimhan lectures from the QE summer school: http://media.quantum-espresso.org/santa_barbara_2009_07/index.php#20090719 but in short, yes, it is necessary for metals. For graphite it is probably less important, you could try with and without, and see what happens. nicola Masoud Nahali wrote: > Dear QE users > > Is "Occupations" variable necessary for Metals? It seems that the > "tetrahedra" along with occupations variable is not suitable for > optimization calculations ! > my studing sample is Graphite and I do not know that the specifying of > the metallicity is needed or not? a simple physical definition of > "occupations" should be useful for me. I could not find a clear one in > the forum. Is this variable related to the how should one select the > K-POINTS !? > > > Masoud Nahali > SUT > > > > ------------------------------------------------------------------------ > Hotmail: Trusted email with Microsoft?s powerful SPAM protection. Sign > up now. <https://signup.live.com/signup.aspx?id=60969> > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
