[Pw_forum] bandgap of germanium
giannozz at nest.sns.it
Mon Aug 9 10:45:12 CEST 2004
On Monday 09 August 2004 03:51, 华 李 wrote:
> I have calculated the band structure with lattice constant
> 5.64613 (A) , and set calculation = 'relax'. Then I get the
> band gap of the germanium 0.2269 eV. It's also too large.
it is what one gets with that particular setup of the calculation,
and I have no reason to think that it is not correct.
> I tried to optimize band structure [...]
Ge in the fcc structure needs no optimization: atomic positions are
determined by symmetry.
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