[Wannier] Molecular dynamics and Wannier

Damien Cornu dcornu at iciq.es
Mon Apr 25 17:05:25 CEST 2016


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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