[Pw_forum] bandgap of germanium

[Paolo Giannozzi]

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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Paolo
 
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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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