[Pw_forum] problem in phonon DOS calculation of HCP structure

Yi Kong yi.kong at gmail.com
Wed Sep 14 15:46:07 CEST 2005

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


from frc_blk : error #
wrong total_weight

stopping ...

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

Who can help me to solve this problem? Or any tips about doing phonon 
calculation of HCP structure are welcome.

Thanks a lot!


Yi Kong
Yi Kong
Department of MSE
Tsinghua University
PR China, 100084
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