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

[Austin clark]

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?

Thanks,
Austin
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