[Wien] formation energy

[Lan, Wangwei]

Dear WIEN2k user:


I am interested in the formation energy. I've searched the mailing address, but I still can't get it. I found the definition of formation energy is like this (Ga15MnN16 for example)  :


formation energy = total ENE of Ga15MnN16 -15*total ENE for Ga metal in standard state structure - 1* total ENE for Mn metal in standard state structure - 16* total ENE for N in standard structure


In our system, it's TbOCl, does that mean:

formation energy = = total ENE of TbOCl - tot ENE for Tb metal in standard state structure - tot ENE for O in standard state - Cl in standard state. ?


If that is correct, what is the standard state structure for O and Cl? Do we need to do several other calculations for Tb metal or O standard state to get the formation energy?

Thanks very much.


Sincerely

Wangwei Lan
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