[CP2K-user] [CP2K:17796] Re: Power Spectrum.Help! not zero at 0 cm-1

[Long Wang]

Hi Kai,

I have a question regarding the TRAVIS and power spectrum.
What is the required input for the program to calculate the power spectrum?.
Is it the trajectory only or I have to extract the cube file?
Could you provide me the input file of TRAVIS.

Thank you for your 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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