[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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