[Pw_forum] electron phonon

[bhabya sahoo]

i want to calculate lambda (elph coefficients)
i calculated scf by 16.16.16 kpoint grid
and phonon by 4.4.4 grid for my TaC (TANTALUM CARBIDE )

but at q2r.x output shows the error

  q-space grid ok, #points =   64

      fft-check success (sum of imaginary terms < 10^-12)

   Preparing gamma for a2F


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from init : error #         1
      nc already filled: wrong q grid or wrong nr
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
2


what is the problem ? is there i have to increse kpoint or decrese qpoint
grid



thanks in advance





b sahoo
reserch scolar mumbai
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120516/4811a636/attachment.html>