[CP2K-user] NPT volume error when using beryllium in molten salts

Austin clark austin.d... at gmail.com
Mon Jan 6 22:21:04 UTC 2020

Hi all,

I'm running some AIMD simulations on molten salts using the NPT ensemble. 
Typically, the equilibrium cell volumes correspond to liquid densities that 
agree well with experiment. However, I'm currently working with a salt that 
consistently yields an equilibrium volume that is much lower than 
experimental models predict. The only difference I can really see is that 
this salt contains beryllium, and our others do not. Our other salts used 
only alkali cations. Beryllium is also known to form a unique structure in 
this salt, and qualitatively we see that, but our equilibrium volume is 
still off by about 5%. Any idea what is happening?

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