Hi,
Please go through the following links to know about band gap
calculations in quantum espresso:
http://hawk.fisica.uminho.pt/ricardo-ribeiro/QEnotes.html
http://web.stanford.edu/group/evanreed/teaching/331/homeworks/Homework_6/tutorial_pwscf_ex.pdf
https://github.com/NNemec/quantum-espresso/tree/master/examples/example05
Thanks & Regards,
Mohan
On Mon, Aug 10, 2015 at 11:27 AM, sapna bondwal <[email protected]
> wrote:
> Dear all,
>
> I want to know the steps involved in the band structure calculation of
> small molecule, say SiH4 using QE. What are are the concerned executables?
> In which order they must be used to get a clear picture of the electronic
> structure and band gap.Please give some small example exercise to practice
> the step by step use of executables correctly.
>
> Thank you in advance.
>
> --
>
> Sapna Bondwal
> Research Scholar
> IIT ROORKEE
>
>
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