[Pw_forum] Questions on phonon calculation of MgB2

[张 洪彬]

Dear all:
  Now I am trying to do some calculation on MgB2, but after I have do 
phonon calculation on an automatic generated 6*6*6 MP k-points and try to 
use q2r.x to get the dynamic matrix, the program give me the error info 
like below:
nqs=0.00000 0.0000 0.28867(which was generated automatically by previous 
scf calculation)
****************************************************************************************8

q point not allowed
*****************************************************************************************

stopping......
  so may someone tell what's wrong? And I want to know is there any rule 
when one choose a "uniform grid" which can be used for later q2r 
calculation when doing phonon calculation?
Bests

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