[Pw_forum] heat of formation for Mg3N2

[Stefano Baroni]

All's well that ends well. Still, the discrepancy between your calcs  
and Dmol3's seems still a bit too large ...
Stefano

On Aug 24, 2006, at 7:00 AM, Xiangmei Duan wrote:

>
> Dear Stefano,
>
> I found the problem about the heat of formation for Mg3N2, which  
> came from the bulk Mg. The binding energy I got 4.95/2 eV is too  
> large comparing to other LDA calc. (~1.76-1.78 eV) and expt. vealus  
> (1.51 eV).
> My lattice parameter c is too large !!! - not fully optimized !
>
> Now the binding energy for Mg bulk is 1.79 eV, and the heat of  
> formation for Mg3N2 is -4.97 eV.
>
> Sorry for my carelessness,
> Best wishes,
> Xiangmei
>
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
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