[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
Hello,
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 -
IOPscience](https://iopscience.iop.org/article/10.1088/0953-8984/21/25/255501)
[image: gst quench.png][image: gst-sq.png]
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