comparing energies of finite clusters in boxes of different size
Megha Anand
meghaan... at gmail.com
Tue Nov 1 22:24:14 UTC 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
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