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[Lai Jiang <jianglai@sas.upenn.edu>]

You already said the 128th band and the 129th band are are degenerate at gamma, I guess that means the 130th band is HOMO, so the gap is the energy difference between HOMO and LUMO?

Lai Jiang
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Department of Chemistry
School of Arts and Sciences
University of Pennsylvania
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Email: jianglai@sas.upenn.edu

On Wed, Nov 11, 2009 at 11:26 PM, <mailoliver@163.com> wrote:

Dear all:

I try to calculate the gap of Ge63C, which have 128 valence band.  For LDA, the
first conductor band and top of valence band are degenerate energy levels at
gamma point, and Fermi energy level is equal to the eignvalue of valence band
maxmium at gamma point. The result of GW approximation report that the band gap
at gamma point is the difference bewteen 130th and 129th energy level. This is
right? Or the band gap should be the difference between 129th and 128th energy
level?

Could you give me some advice?
Thanks

Tieyu Lu