[Pw_forum] Phonon_quarry

Paolo Giannozzi giannozz at democritos.it
Fri May 7 19:07:55 CEST 2010


partha sarathi ghosh wrote:

> How to calculate phonon dispersion curve using ph.x that I know
> but I want to displace a particular atom in a particular direction
> with adjustable displacement.

doesn't make sense to me. There is no "real" dispacement in the
phonon code (unlike in "frozen phonon" method): the linear response
to a displacement is calculated instead

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy



More information about the users mailing list