[CP2K-user] [CP2K:18303] How to decide the parameters of GAMMA and NOISY_GAMMA ?

[Moon Moon]

Dear Mr. Kühne

Thank your for your kind comments.
In the second picture, the energy curve of BOMD will be different if the 
parameters for BOSE thermostat or for CSVR thermostat are changes.
So if that happens, which energy curve of BOMD should be used to compare 
with that of SGCP ?
And when scanning different values for NOISY_GAMMA, what is the standard 
for best one ? Or how to compare with the corresponding BOMD results by 
surface of potential energy when BOMD results are also uncertain ?

Best Regards,
Moon




在2023年1月7日星期六 UTC+9 19:32:46<tkuehne> 写道：

> Dear Moon, 
>
> in the 2nd image, the same trajectory is retraced. I.e. the trajectory is 
> 1st recorded using SGCP and then retraced and the 
> energy fully minimized. Also, be aware that this is the potential energy 
> only and not the total energy. 
> Wrt. how to adjust the parameters, one way is to scan different values for 
> NOISY_GAMMA (= gamma_D of the paper) and 
> then to overlay with a small conventional Langevin GAMMA to correct for 
> remaining accuracies of the former. 
>
> Best, 
> Thomas Kühne
>
> Am 07.01.2023 um 10:35 schrieb Moon Moon <yue... at gmail.com>:
>
> Dear CP2K community,
> I am doing AIMD using second-generation Car-Parrinello MD.
> But I am confusing with the value of GAMMA and NOISY_GAMMA.
> Reading related papers, they all said like the following:
>
>
> <微信截图_20230107182222.png>
>
> So, I guess these two parameters should be revised in preliminary  run 
> until the system temperature oscillates slightly around the target 
> temperature, is it right ?
>
> And I am also confused with the figure 1 in the paper "Effificient and 
> Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics".  
> Why is the energy curve of SGCP so similar with that of BOMD, rather than 
> oscillating arbitrarily near a certain horizontal line ?
>
> <QQ?????20230 107183132.png>
>
>
> Any comments will be appreciated, thank you.
>
>
>
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> <QQ?????20230 107183132.png><微信截图_20230107182222.png>
>
>
>
>
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> thomas... at upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
>
>

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