[QE-users] Nose-Hoover Chain in CPMD

[ustbhh]

Dear QE users,

I am studying the cpmd recently. I want to melt the Ca2SiO4 crystal by heating it up (target temperature is 3000K) . But I don't know how to select parameter of nhpcl, nhptyp and fnosep.  I know that the nhpcl is the number of nose-hoover chain. And when I increase the number, the heating process will become stable and extended. But the temperature ranges from -500 to +500K. And the ekinc keeps going up. Can you tell me the meaning of these paratemer and how to contron the temperature stablely. 

Best,
Leo

2022-02-19


ustbhh 
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