[Q-e-developers] Help with using QE

[Nicola Marzari]

On 25/01/2017 18:59, Isaac Woods wrote:
> Hello.
>
> I'm an undergraduate student working with Quantum Espresso in a physical
> chemistry research group. My goal is to use the program to produce IR
> spectra. I have tried for months to look up tutorials on how to do this
> but I can't find any. Can someone help me with the steps to get IR
> spectra or point me to some useful resources? It would be preferable to
> get a step-by-step guide, but any amount of help will be great!
>
> Thanks
>


Not too much that I know of. The lectures of Paolo Umari (
lecture of Jul 25 2009, from http://materialscloud.org/learn/)
describe the theory, and the linear response apporach, and there
are many papers by Pasquarello's group - maybe this is a simple one:
http://www.sciencedirect.com/science/article/pii/S0008884614000660

Basically, you need only phonons, effective charges, and dielectric
constants.

You could do it from a MD run, instead, from the correlation of the
polarization - search for relevant papers by Parrinello or by Galli.

				nicola


----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project