[Pw_forum] band structure of a 60 Carbon atom system

[Elie Moujaes]

Dear all,

I am trying to get the band structure of a 60 Carbon atom system. i have done the scf calculations and the band structure calculation. I am comparing my results to other ones. I have realised that in my calculations even after setting the Fermi energy to zero, Two of the bands that are supposed to cross at the zero level in others calculations crossed below the zero reference in my calculations. The shape of the curves are similar though. I am trying to figure out the origin of this difference. Could anyone tell me what might be going wrong? Is this a pseudopotential related problem?

Thanks

Elie Moujaes
University of nottingham
NG7 2RD
UK
 		 	   		  
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