[CP2K-user] [CP2K:16204] Re: TRAVIS for IR spectra

[sumit agrawal]

Hello,

Any suggestions? How I can plot the IR spectra from above outputs.

Thanks
Sumit

On Sat, Nov 6, 2021 at 10:24 AM sumit agrawal <sumitagrawal145 at gmail.com>
wrote:

> Hii everyone,
>
> I have done the MD in cp2k to calculate vibrational spectra of methanol.
> My calculation is done for MD, and I am using TRAVIS to analyse the
> trajectory. The trajectory file is " methanol_wannier.xyz" and after
> using TRAVIS I obtain 4 files which are given below. Now in
> #1#ir_spectrum_CH4O and #1#ir_spectrum_global there are entries only in X
> column other having 0 values and ir_spectrum_global, ir_spectrum_CH4O have
> both the values but Y having very large values (is it noise or
> something problem with my trajectory ?).
>
> Now my question is which files I have to consider for the IR plot and how
> to plot IR spectra. Because in one case Y having 0 values and in the other
> case Y having very large values.
>
>
> I also attached the input file for this MD run.
>
> Please help me in this regard.
>
> Thanks,
> sumit
>

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