[Pw_forum] RE: Questions on phonon calculation of MgB2

[张 洪彬]

Dear Paolo:
  Thank you for your reply. But, I am sorry for that, I have missed the 
'correct' error in my last post, here is what it is:(when I doing q2r 
calculation)
 
 q=   0.00000000  0.00000000  0.28610020(this is the second kpoints, while 
using the first giving the same error message)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     from init : error #         1
     q not allowed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     stopping ...
And the same to the third one. So the delete the first three 'wrong' 
kpoints in my input file, and run the q2r.x again, it goes wrong again:

reading dyn.mat. from file 
 mgb.dynG                                                                   
    
  
  Dielectric Tensor not found
  nqs=            1
 q=   0.00000000  0.00000000  0.00000000
  reading dyn.mat. from file 
 dyn.0.0000000,0.1924501,0.0000000                                          
    
  
  nqs=            6
 q=   0.00000000  0.19245010  0.00000000
 q=   0.00000000 -0.19245010  0.00000000
 q=  -0.16666668  0.09622505  0.00000000
 q=   0.16666668  0.09622505  0.00000000
 q=  -0.16666668 -0.09622505  0.00000000
 q=   0.16666668 -0.09622505  0.00000000
  reading dyn.mat. from file 
 dyn.0.0000000,0.1924501,0.1430501                                          
    
  
  nqs=           12
 q=   0.00000000  0.19245010  0.14305010

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     from init : error #         1
     q not allowed
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     stopping ...

Plz give me some suggestion on how to correct this error, and my input file 
is attatched.
Best Regards.

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