[Pw_forum] problem about calculation with ph.x

[lzh-ming]

Hello everyone,
  I have tried to calculate the phonon disperation of CdCNi3.
I wrote in the file CdCNi3.ph.in as follow:
  
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4,
  iq1=2, iq2=1, iq3=1,
 
but in the file CdCNi3.dyn0 , I got 
  4 4 4
  1
  0.0 0.0 0.0 
 
I changed the value of iq1,iq2,iq3 to 2,2,1, I still got 0.0 0.0 0.0.
I set the value as 3 3 2, I got 0.25 0.25 0.25.
When the value is 3 3 3, I got -0.5 -0.5 -0.5.(This is right.)
 
I tried all the 10 unequivalent points of 4*4*4 grid(simple cube),
I only got 3 different outputs.
 
What's the problem? Can you help me?
 
Thanks a lot!
 
li-ming-fan
 


 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081229/2e434928/attachment.html>