[CP2K-user] Power Spectrum. Help wanted.

z sh zsh1... at gmail.com
Sun Jun 27 21:31:34 UTC 2021

Hello everyone,

I am trying to do vibrational analysis for gas phase system. I am following 
the tutorial " Computing Bulk Phase Vibrational Spectra with CP2k and 
TRAVIS (2018)". Initially i have done massive equilibration of methanol 
system for 6000 steps. After that i have done production run for 60000 
steps. Then, I calculated the power spectrum with xyz. file. Unfortunately, 
O-H stretching vibration at 3700 cm-1 is not seen in the power spectrum. 
Would you please guide me why peak 3700 cm-1 is not seen? 


 Here i am attaching my power spectrum.

 Please help me on this.


[image: power.png]
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