[Pw_forum] unoccupied states

[lan haiping]

Dear Gana,
you can set number of bands for calculation with
keyword  'nbnd'. In pwscf, for a semiconductor or insulator, it default sets
nbnd=nelec/2.

more detail information  you can find in the file $espresso/Doc/INPUT_PW.

regards,

hai-ping


On 10/31/06, Gana Natarajan <gn203 at hermes.cam.ac.uk> wrote:
>
>
> Hi,
>
> I would like to include some unoccupied states in the conduction band of a
> semiconductor so that I can obtain the electronic density of states in the
> conduction band and also estimate the band gap.
> How can I do this?
>
>
> Thanks,
> Gana
>
>
> ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
> Gana Natarajan
> PhD student
> Department of Chemistry
> Lensfield Road
> Cambridge CB2 1EW
> United Kingdom
> Tel: +44 -(01223) 336 532
> Fax: +44- (01223) 336 362
> Gana
>
>
>
>
>
>
>
>
>
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