[Wien] cohere energy
yulihua-wh at sohu.com
yulihua-wh at sohu.com
Wed Jul 14 16:33:44 CEST 2004
Dear all users:
I want to calculate the structure stability of two similar structures, one structure with one more atom than another structure. Using optimizing volume method, we can obtain the total-energy vs volume relation, but should not compare their equilibrium energy, due to they have different atoms number. I think that their cohere energy should be compared.
My question is:
How to calculate the cohere energy from total energy.
Sincerely
Yu lihua
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