comparing energies of finite clusters in boxes of different size

Megha Anand meghaan... at gmail.com
Tue Nov 1 23:24:14 CET 2016


Dear CP2K friends,

Is it correct to obtain relative energy from the energies of optimized 
structures in boxes of different size?

I am doing non-periodic computations on finite clusters of different 
stoichiometry using MT poisson solver. My box sizes is therefore different 
for each structure. How do I get their relative energy?

Even though these are non-periodic computations, isn't the energy affected 
by the box size. What is the usual practice and recommendation.

Thanks in advance for taking time to read and answer my question.

Best regards,
Megha
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161101/4fc5ee05/attachment.html>


More information about the CP2K-user mailing list