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

[Thomas Kühne]

Dear Long, 

the velocities are required, which is why attention should be given to the employed 
thermostat settings if not conducting the simulations in the micro canonical NVE 
ensemble. 

Best, 
Thomas Kühne

> Am 02.10.2022 um 16:34 schrieb Long Wang <longwangk12 at gmail.com>:
> 
> 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.
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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