[Pw_forum] Gamma phonons in Si lattice

[Stefano de Gironcoli]

Ezad Shojaee wrote:
> we have obtained exactly 4 times grater in energy and 4 times smaller 
> in cell volume compared to the original FCC one. when the structure 
> seems to be right in the energy calculation, what may cause the problem?
> and beyond the converging prob, what do you expect of the frequencies 
> to be, compared to the FCC one? like for example you expect the total 
> energy to be 4 times grater? should there be any relation between the 
> freq's in the SC and FCC one? which physical quantity should be the same?
what are the q-points in the 2-atom BZ that map into the Gamma-point of 
the supercell ?

Stefano de Gironcoli - SISSA and DEMOCRITOS
> Thanx
> Ezad Shojaee - Tehran University
>
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