comparing energies of finite clusters in boxes of different size
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.
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