[CP2K-user] [CP2K:18259] Questions about glass quenching with SGCPMD

C Willing willingcwl at gmail.com
Mon Dec 26 14:42:36 UTC 2022

Dear cp2k users,
I want to study the amorphous structure of a glass system 
(100-x-y)B2O3-xAg2O-yAl2O3 by using the SGCPMD. 
There are several questions confused me that I am begging for your 

1. After generating the initial velocity and equilibrate at 1800k,which 
method is appropriate to slowly quenching from 1800k to 500k by using 
Currently I have tried to slowly cool down by running SGCPMD with different 
NOISY_GAMMA_REGION for Ag and B, O at different temperature, such as 
1800k,1300k,800k,500k. But I found this way has too much NOISY_GAMMA_REGION 
values to be tuned, and actually I could not get a very suitable parameter 
by doing such laborious job.

I found that TMPERATURE_ANNEALING could be used for Langevin ensemble to 
quench, but during the quenching process by using TMPERATURE_ANNEALING, the 
NOISY_GAMMA_REGION values of different regions do not seem to be adjusted 
automatically. If it is possible to use the TMPERATURE_ANNEALING parameter 
for the SGCPMD quenching process, how should the NOISY_GAMMA_REGION 
parameter be handled in this case?

2. As for the (100-x-y)B2O3-xAg2O-yAl2O3 glass system, there are heavy 
atoms like Ag and other light atoms, and they have different 
NOISY_GAMMA_REGION values. Is there any potential quantified relationship 
between the NOISY_GAMMA_REGION values of different elements and their 
atomic number, atomic mass or atomic radius? Do you have any tricks on how 
to separately define these NOISY_GAMMA_REGION values precisely?

Many thanks in advance!
Weilin Chen

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