[Pw_forum] Tow question about band gap and occupations= 'smearing or fixed

[Nicola Marzari]

There is no harm in using smearing in a semiconductor/insulator (only
an increased cost in the calculation).

To get the band gap you need in any case the empty states - but note that
unless you know at which k-point the band gap is, you need to do a close
examination of the entire band structure.

last, of course the dft band gap is fairly useless.

			nicola


On 28/03/2012 11:25, sufyan wrote:
> Dear quantum espresso user, i study a case with different constrain and
> under some constrain this case changes from conductor to semiconductor
> and vers-versa and I have a question firstly about "occupations=
> 'smearing or fixed '" what can i do with it ? secondly Does the pw.x
> give the band gap as numerical results in the out file ? thanks sufyan naji
>
>
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-- 

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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL