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

Sam Broderick waveman68 at gmail.com
Wed Feb 23 14:25:03 UTC 2022

See fawzi's post on Oct 20, 2010, 1:38:58 PM: Problems of IR and dipole 

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 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 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.
>> [image: IR.png]

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