[Wannier] Molecular dynamics and Wannier

[Nicola Marzari]

Dear Damien,


this can certainly be done, you just need to set up the call to
Wannier at every time step. Or you could use CP2K, or even look
at the work of Roberto Car and Manu Sharma - they had set up the
cp code withing quantum-espresso to work in a Wannier representation
at every timestep (not sure if it still works).
				nicola


On 25/04/2016 17:05, Damien Cornu wrote:
> Dear all,
>
> I wish to calculate a IR spectrum from a molecular dynamics calculation
> using the software VASP. The "Travis" software
> (http://www.travis-analyzer.de/files/travis_ir_raman.pdf) allows this
> using Wannier centers. They do that using CP2K.
>
> Would it be possible to do the same thing using VASP and Wannier90 to
> determine the Wannier centers during a MD simulation?
>
> I have tried to find some information about it on Internet but I
> couldn't find anything, therefore I wish my question is not to far from
> the topic!
>
> Thank you very much for any help,
>
> Best regards,
>
> Damien Cornu,
>
> ICIQ, Tarragona, (Catalonia/Spain)
>
>
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-- 
----------------------------------------------------------------------
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