[Pw_forum] about phonon calculation
giannozz at nest.sns.it
Wed Sep 14 10:15:21 CEST 2005
On Wednesday 14 September 2005 05:30, sun jason wrote:
> when q2r.x begin to run, it crashed, and said "q not allow..."
> what's wrong?
your grid of q points should be something like:
(2pi/a)*(1/4)*( I, J*a/b, K*a/c )
with I, J,K integers running from 0 to 3. Is it? I don't think so
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
More information about the users