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

[z sh]

Dear tkuehne

 

Thanks for your helping.

Here i am attaching my input files of massive pre-equilibration and 
production run of methanol system.

Please help me on this.

Thanks.

On Monday, June 28, 2021 at 1:21:41 PM UTC-7 tkuehne wrote:

> 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 <zs... 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.
> 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
> Germany
> tho... at upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210628/09f87057/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: production-run.inp
Type: chemical/x-gamess-input
Size: 2504 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210628/09f87057/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: massive equilibration-run.inp
Type: chemical/x-gamess-input
Size: 2265 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210628/09f87057/attachment-0001.inp>