[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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