Dear QE users Until now I have not found a clear cut explanation about occupations ! the reference that is suggested by Nicola is short.
Many Thanks Masoud Nahali SUT >Dear Masoud, >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: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100505/ec492fa9/attachment.htm
