[CP2K:2885] Re: Problems of IR and dipole calculation

[Fawzi Mohamed]

On 20-ott-10, at 12:20, Ross, Sun wrote:

> Hi Mathieu,
> Thanks for replying.
> I used the fourier code in CPMD and dipoles calculated with cp2K
> (format was modified) to calculated IR spectrum. And I find that the
> peaks are too noisy and the positions some main peaks are not
> accurate. (Simulated time >10ps and >600 data points in IR spectrum).
> Any advise?

cp2k peaks are more noisy?
The way you do it you always localize all wannier centers. If that  
fails, or is done with a large error then you might have "jumps" in  
the trajectory.
Any kind of jumps will add to the noise of the FFT.

Fawzi
>
> Regards,
> Ross, SUN
>
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