[CP2K-user] [CP2K:16624] Re: IR spectrum. Help wanted.

Sam Broderick waveman68 at gmail.com
Wed Feb 23 13:14:52 UTC 2022

Dear IR-Colleague

6'000 or 60'000? If it is 6'000, that would be the reason.

Otherwise, what were your TRAVIS inputs?


On Wednesday, June 30, 2021 at 1:31:29 PM UTC+2 zsh1... at gmail.com wrote:

> Hello everyone,
>  I am trying to do vibrational analysis for gas phase system. I am 
> following the tutorial "Calculating Vibrational Spectra from Molecular 
> Dynamics". Initially i have done massive equilibration of a single methanol 
> system for 6000 steps. After that i use the following example CP2k input 
> file to simulating a trajectory with wannier centers for 60000 steps. 
> Then, I calculated the IR spectra with methanol_wannier.xyz file using 
> Travis software. Unfortunately, I don’t get a good IR spectrum because of 
> it doesn’t show peaks at 200, 1000, 1500 and 3700 cm-1 and it has very 
> noise. Would you please guide me why I don’t get a good IR spectrum?
> Here i am attaching my IR spectrum and the input files of massive 
> equilibration and the wannier center for a single methanol.
> Please help me on this.
> Thanks.
> [image: IR.png]

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