[Pw_forum] Band structure calculation using Quantum ESPRESSO

Axel Kohlmeyer akohlmey at gmail.com
Mon Aug 10 10:23:01 CEST 2015


On Aug 9, 2015 11:57 PM, "sapna bondwal" <sapna.9305bondwal at gmail.com>
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.

How should that be possible, when small molecules have no bands?

Axel
>
> Thank you in advance.
>
> --
>
> Sapna Bondwal
> Research Scholar
> IIT ROORKEE
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150810/99f875c0/attachment.html>


More information about the users mailing list