[Wannier] Molecular dynamics and Wannier

[Biswajit Santra]

Dear Damien,

For your information, the Wannier dynamics in CP part of the
quantum-espresso still works fine. If you want to know more please contact
any of the current group members of Roberto Car, in particular, myself and
Hsin-Yu Ko.

Best wishes,
Biswajit Santra



Biswajit Santra
Mobile: +1-609-227-9202
Office:  +1-609-258-9371
http://www.princeton.edu/~bsantra/

On Mon, Apr 25, 2016 at 11:11 AM, Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

>
> 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
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>
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