[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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