[CP2K-user] IR spectrum. Help wanted.

[z sh]

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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