[CP2K-user] [CP2K:16627] IR spectrum. Help wanted.

[Thomas Kühne]

Please also check if the Wannier localization has ALWAYS converged. 
In that respect the JACOBI approach is the most robust. 

Best, 
Thomas Kühne

> Am 23.02.2022 um 15:25 schrieb Sam Broderick <waveman68 at gmail.com>:
> 
> See fawzi's post on Oct 20, 2010, 1:38:58 PM: Problems of IR and dipole calculation
> 
> He recommends looking at the Wannier Center movement and consider centering.
> 
> On Wednesday, February 23, 2022 at 2:14:52 PM UTC+1 Sam Broderick wrote:
> Dear IR-Colleague
> 
> 6'000 or 60'000? If it is 6'000, that would be the reason.
> 
> Otherwise, what were your TRAVIS inputs?
> 
> Rgds
> Sam
> 
> On Wednesday, June 30, 2021 at 1:31:29 PM UTC+2 zsh1... at gmail.com <applewebdata://17800A7A-FB4E-43A0-B4EF-13D424860872> wrote:
> 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 <http://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.
> 
> 
> 
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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