[Pw_forum] Gamma phonons in Si lattice

Stefano de Gironcoli degironc at sissa.it
Sun Nov 18 20:58:14 CET 2007


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
>
> ------------------------------------------------------------------------
> Connect to the next generation of MSN Messenger  Get it now! 
> <http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline> 
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   



More information about the Pw_forum mailing list