[CP2K-user] [CP2K:18263] How to choose NOISY_GAMMA_REGION values while quenching with SGCP?

C Willing willingcwl at gmail.com
Wed Dec 28 12:58:36 UTC 2022

I want to use second generation CPMD to simulate the amorphous structure of 
silver borate system , and I found that the TEMPERATURE_ANNEALING is useful 
for Langevin ensemble to quenching, but actually how should I modify the 
NOISY_GAMMA_REGION while performing the second generation CPMD? 
According to the cooling process in the following article, the structure 
factor can give good results, which is exactly what I want to achieve. 
However, since my system requires different NOISY_GAMMA_REGION values for 
heavy and light atoms, how should I handle these NOISY_GAMMA_REGION value 
changes during the quenching process of the sgcp?
[First-principles study of crystalline and amorphous Ge2Sb2Te5 and the 
effects of stoichiometric defects - 
[image: gst quench.png][image: gst-sq.png]

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