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

[z sh]

Dear Thomas 

Thanks for your helping.

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

Please help me.

Thanks.

On Monday, June 28, 2021 at 3:15:24 PM UTC-7 z sh wrote:

> 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>
>>
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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
>> tho... at upb.de
>> +49/(0)5251/60-5726 <+49%205251%20605726>
>>
>>
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