[CP2K-user] [CP2K:17794] Re: Power Spectrum. Help wanted.

[Long Wang]

Hi,

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

Thank you for your help.

Best
Long


On Monday, 28 June 2021 at 05:31:34 UTC+8 zsh1... at gmail.com wrote:

> Hello everyone,
>
> I am trying to do vibrational analysis for gas phase system. I am 
> following the tutorial " Computing Bulk Phase Vibrational Spectra with CP2k 
> and TRAVIS (2018)". Initially i have done massive equilibration of methanol 
> system for 6000 steps. After that i have done production run for 60000 
> steps. Then, I calculated the power spectrum with xyz. file. Unfortunately, 
> O-H stretching vibration at 3700 cm-1 is not seen in the power spectrum. 
> Would you please guide me why peak 3700 cm-1 is not seen? 
>
>  
>
>  Here i am attaching my power spectrum.
>
>  Please help me on this.
>
>  Thanks.
>
>
> [image: power.png]
>

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