[CP2K-user] [CP2K:20217] Temperature of AIMD and Box size

[wenhua li]

Dear all,

I encountered a problem when I performing AIMD simulations. Firstly, I set 
a temperature of 200K of a system, which contains 81 Tellurium 
atoms(3*3*3), and the structure is OK. However, when I rerun the same 
simulation by setting the temperature of about 300 K, the structure becomes 
irregular: atom positions changed compared to the 0K structure (melting 
point of Te is 700+K). So I wonder if this is due to the small cell(only 
three layers of atoms in each direction)? Or other reasons?

Thanks in advance.

Wenhua Li

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