[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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