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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