[CP2K-user] [CP2K:15661] Power Spectrum. Help wanted.

[Thomas Kühne]

OK, I misread your email. I thought you are computing a bulk phase vibrational spectra. 
In any case, I would suggest using the CSVR thermostat that is much more robust wrt. 
to dynamic quantities than the Nose-Hoover and moreover much less prone to technical 
issues such as ergodicity etc. 
To equilibrate you may you e.g. CSVR, MASSIVE, TIMECON 50.0 or even less (CSVR 
can also be used with smaller time constants!) and NVE, or if temperature control is 
desired for such a small system, CSVR, MASSIVE, TIMECON 500.0 for the production 
run. 

Best, 
Thomas

> Am 29.06.2021 um 10:26 schrieb z sh <zsh1... at gmail.com>:
> 
> 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 <http://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 <tel:+49%205251%20605726>
> 
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> <production-run.inp><massive equilibration-run.inp>

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