[Pw_forum] a question about phonon calculation

胡朝浩 chaohao2002 at 163.com
Mon Jul 25 11:59:53 CEST 2005


Dear pwscf users,
I want to ask you a question about phonon calculation.In my calculations, if I add lines described as below, I can get the phonon frequences at the wave vector q (0.5,0.5,0.5)
=======
&phonon
    xqq(1) = 0.50, xqq(2) = 0.50, xqq(3) = 0.50
 /
=======
But I want to get the phonon disperson curve over entire phonon wave vectors q, how do I set these wave vectors in my input files? Please help me kindly.
Thanks in advance.

Best regards,
Chaohao
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20050725/c125592f/attachment.html>


More information about the users mailing list