[Pw_forum] phonon at Gamma point
Paolo Giannozzi
giannozz at nest.sns.it
Tue Aug 22 14:33:05 CEST 2006
On Sunday 20 August 2006 00:36, Yansun Yao wrote:
> Other than the internal coordinates, did you optimize the unit cell?
while a good thing in general, optimization of the unit cell is not needed
to have positive phonon frequencies at q=0, as long as atomic positions
are in equilibrium
Paolo
--
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
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