Elie Moujaes wrote: > First of all, Thanks to all of you who are answerinbg my questions and > being patient with me. I have drawn the band structure of graphene but > for some reason there appears to be three different bands that should > not exist (namely the ones starting at 4.8 , 8.8 and one of the lines > at 10 on the y axis). I realized this when I compared that to other > graphene band structure calculations.. I could not find anything wrong > in my program that is causing the existence of those 3 structures. I > was wondering if anyone can have a look at graph and program and > figure out whats wrong... > Your system have only 8 valence electrons and you define nbnd=10, it means you have some bands that are unoccupied by any electrons. Maybe, that reason makes the higher bands wrong. Graphene in your model could be an insulator, so I suggest to reduce ndband=nele/2 = 4 or 5 and let check again if the result is available or not.
Good luck Linh > > ------------------------------------------------------------------------ > Not got a Hotmail account? Sign-up now - Free > <http://clk.atdmt.com/UKM/go/197222280/direct/01/> > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ----------------------------------------------------- Nguyen Ngoc Linh, PhD Student c/o: SISSA & CNR-INFM Democritos, via Beirut 2-4, 34014 Trieste (Italy) email: nnlinh at sissa.it phone: +39 04 03787 319 skype: ngoclinh84phys ----------------------------------------------------- "The physics is theoretical but the fun is real"
