[Pw_forum] phonon calc. for fcc at X

[e kb]

Dear QE users,
  I am performing phonon calculations for a zinc blende structure,
  I calculated the frequencies at high symmetry points, evaluating a single point at each time.
  So I followed the procedure of scf, nscf and ph.x calculation one by one for L(0.5 0.5 0.5) - Gamma - X(0,0,1) - X(0,1,1) points.
  In these calculations every parameter (else than q-vector in &phonon list in nscf calculation and phonon card for ph.x input of course) is kept fixed. 
   
  Although I expect the frequencies at two X points - (0,0,1) and (0,1,1) - to be the same,
  the difference in TA modes' frequencies are around 30 cm-1, 
  in the other ones, around  5 cm-1.
   
  I would like to attribute this to unconverged lattice parameters, cut off energies or thresholds etc. but what I do not understand is why the program treats these two points differently, although they should be equivalent. So I expect to see the same value for frequency at these points, even if it is wrong, highly negative, or sth else that it should not be.
   
  I will appreciate any answers.
  Thank you.
   
  Emine Kucukbenli
   
   

 	
---------------------------------
Everyone is raving about the all-new Yahoo! Mail beta.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20061209/e9b4ec74/attachment.htm