[Wien] cohere energy

[yulihua-wh at sohu.com]

Thank Stefaan for fast reply.

The FAQ give a method for heavier elements, I have a system only with C and B.
Whether we have a simple method to calculate the free atom energies?

Lihua  


-----  Original Message  -----
From: Stefaan Cottenier 
To: wien at zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] cohere energy
Sent: Wed Jul 14 22:58:19 CST 2004

> 
> >     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.
> 
> Subtract the free atom energies from the total energy. In order to calculate
> free atom energies, see the FAQ:
> http://www.wien2k.at/reg_user/faq/cohesive.html
> 
> Stefaan
> 
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