[Pw_forum] EOS for Tetragonal Systems

[Stefano Baroni]

yes, the same would apply to any non-cubic structure. SB

On Jun 13, 2008, at 6:53 PM, Ezad Shojaee wrote:

> Hi
> I have noticed the following answer in the archive about EOS in  
> Tetragonal lattices(a=b=/c):
>
> You have to optimize first c/a keeping the volume fixed. The  
> discontinuities of the total energy as a
> function of c/a (due to the fact that the number of PWs change as  
> you change c/a) are less critical than the discontinuities in E(V).  
> Once you have E(V), you can fit it to an equation of state, much in  
> the same way you would for a cubic system.
>
> a silly question: should'nt be the same way we do for a hexagonal  
> system?!
> and what if the Tetragonal Lattice be a Body-centered one?
> Thanx for any comment
>
>
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
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