[Pw_forum] problem in phonon DOS calculation of HCP structure

[Eduardo Ariel Menendez P]

Hello,

I encountered the same error using matdyn.x as Yi Kong. A common point is
that it happens for an hexagonal structure too.
Is there already any solution to that?
Eduardo

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Dear all,
I encounter a problem when I do phonon DOS calculation of HCP structure.
In=
=20
my calculation, I use 4*4*4 grid, that is to say, 12 special points to=20
perform PH.x calculation, than I use Q2r.x to get the force constants
in=20
real space. These calculations are all ended correctly. When I want to
use=
=20
matdyn.x to get the phonon DOS, an error message appeared:
********************** error message ****************

63.3333333333333333333

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from frc_blk : error #
wrong total_weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

*************************** end ****************



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Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
Ñuñoa, Santiago
Chile
Phone: 56+2+978 74 11
http://fisica.ciencias.uchile.cl/~emenendez/