[Pw_forum] Temperature in pwscf

[Nicola Marzari]

Dear Khalid,


you need to understand the physics of the temperature dependence
of the band gap - so there is really a long way to go. Not to
mention that graphene does not have a band gap. Some reading:
http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.105.265501

Please sign with full name and affiliation, next time.

				nicola


On 26/10/2014 06:32, Khalid Ibne Masood Khalid wrote:
> Dear quantum espresso users,
> I have a question regarding temperature in pwscf. I want to investigate
> the temperature dependent band gap in graphene. For this, how can I
> specify temperature in pwscf code for both relaxation and band
> calculation. Is it possible ???
>
> Thank you
>
> Khalid
>
>
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-- 

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