[Pw_forum] q not allowed when using q2r.x to calculate a2F

[Peng Tao]

Dear all,


I happened to meet a problem during the e-ph constant calculation. 
When I apply the q2r.x, the calculation of ordinary phonon force constant 
matrix seems OK, but the following step of a2F calculation shows an error
as follows:


   q-space grid ok, #points =  100
 
   fft-check warning: sum of imaginary terms = .1593535E-07


   Preparing gamma for a2F
 
 
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from init : error #         1
      q not allowed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


What reason causes this error? Any advice I would be very grateful. 


Best regards,
Plato Tao




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PH.D. candidate Peng Tao
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone  +86-024-83978751
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