TRAVIS for IR spectra

[sumit agrawal]

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

[sumit agrawal]

Hello,

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

Thanks

Sumit

[Sam Broderick]

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 number.
It's the spectrum column (middle one of three) vs. wavenumber that would be the IR spectrum.

Best

Sam