[CP2K-user] [CP2K:16437] Power Spectrum.Help! not zero at 0 cm-1

Kai liangziwuli554 at gmail.com
Fri Jan 7 03:58:44 UTC 2022

 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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