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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
