[Pw_forum] about phonon calculation

[Paolo Giannozzi]

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

P.

--
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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