[Pw_forum] about phonon calculation

Ezad Shojaee ezadshojaee at hotmail.com
Tue Jul 11 10:59:54 CEST 2006


hi
i have made a phonon calculation with a small grid (221)  so i have 3 
dynamical matrices files.when i  want to calculate the IFC's in the real 
space with q2r.x , there is no dielectric tensor & i have this error too :

  Dielectric Tensor not found
  nqs=            1
q=   0.00000000  0.00000000  0.00000000
  reading force constants from file TiO2.dyn2
  nqs=            4
q=   0.00000000 -0.50000000 -0.19891789
q=   0.00000000  0.50000000 -0.19891789

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

     stopping ...

is the small grid , the problem ?
any suggestion will be appreciated

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