[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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