[CP2K-user] [CP2K:15640] Power Spectrum. Help wanted.

[Thomas Kühne]

Beside the lack of the dangling OH peak there are a couple of more things at odds: 
(i) symmetric OH stretch shifted by ~350 cm-1
(ii) bending mode

Without providing your input file one can only speculate, maybe a resonance effect 
du to the thermostat, time step etc. or s.th. completely different … 

Best, 
Thomas 

> Am 27.06.2021 um 23:31 schrieb z sh <zsh1... at gmail.com>:
> 
> 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.
> 
>  Thanks.
> 
> 
> 
> <power.png>
> 
> 
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> <power.png>



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas... at upb.de
+49/(0)5251/60-5726

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