[CP2K-user] [CP2K:16612] Re: TRAVIS for IR spectra

Sam Broderick waveman68 at gmail.com
Thu Feb 17 16:33:20 UTC 2022

Hi Sumit
Not really sure what you are asking. The really large values are the 
integral of the middle column, so it's not surprising that it's a big 
It's the spectrum column (middle one of three) vs. wavenumber that would be 
the IR spectrum.

On Wednesday, November 10, 2021 at 2:11:53 PM UTC+1 sumitag... at gmail.com 

> 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 <sumitag... 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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