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

Thomas Kühne tku... at gmail.com
Mon Jun 28 20:21:35 UTC 2021

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 … 


> 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>
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com <mailto:cp... at googlegroups.com>.
> To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/53635676-500b-4caa-8e2b-f4c3a2ee7871n%40googlegroups.com <https://groups.google.com/d/msgid/cp2k/53635676-500b-4caa-8e2b-f4c3a2ee7871n%40googlegroups.com?utm_medium=email&utm_source=footer>.
> <power.png>

Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
thomas... at upb.de

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210628/c7aa960b/attachment.htm>

More information about the CP2K-user mailing list