[CP2K-user] [CP2K:17794] Re: Power Spectrum.Help! not zero at 0 cm-1

[Long Wang]

Dear Kai,

I have a question regarding the TRAVIS and power spectrum.
Is it require only the trajectory to calculate the power spectrum.
Could you provide the input for it.

Thank for you help.

Best
Long

On Friday, 7 January 2022 at 11:58:45 UTC+8 Kai wrote:

> Hello everyone, 
> I am trying to calculate the vibrational spectrum of an inorganic cluster 
> using TRAVIS. It's simulated for 14 ps with a CSVR timeconstant of 1 ps and 
> 10 fs timestep. I think I get the great shape of the  vibrational curve. *But 
> it shows a non zero value at 0 cm-1.*This should be unreasonable. What 
> should I do?
> I guess I should remove the 6 macroscopic degrees of freedom (3x 
> translation, 3x rotation), but how?
>
> Please help me.
> Thanks all.[image: power spectrum.png]
>

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