[Pw_forum] Error in q2r.x

Alcantara Ortigoza, Marisol alcantar at phys.ksu.edu
Tue Nov 29 22:48:52 CET 2005


Dear all,

I trying to get the real force constants for a 9 layers system. But
always when it's reading the second Dynamical matrix file it complains
that nc(1, 1, 1) is already filled! 

This is my output file:
--------------------------------
  reading dyn.mat. from file
 cu9lth16.dynG

  Dielectric Tensor not found
  nqs=            1
 q=   0.00000000  0.00000000  0.00000000
  reading dyn.mat. from file
 cu9lth16.dynX

  nqs=            2
 q=   0.50000000  0.50000000  0.00000000
   1   1   1

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

     stopping ...
------------------------------------------------

I'm using a 2x2x1 q-point grid. The dynamical matices are read from 3
files. One containing the gamma point, another containg two points
(-0.5,0.5, 0) and (0.5,0.5,0); and the last one containing (1,0,0).

I cannot find what's wrong. This is the first time it gives me this
problem and I couldn't find anything in the user's guide.

Thank you. I Hope not to annoy you with my question.
Marisol.



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