[CP2K-user] [CP2K:16196] 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

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