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 ****************
63.3333333333333333333 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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! Sincerely, Yi Kong -- ============================= Yi Kong Department of MSE Tsinghua University PR China, 100084 ============================= -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050914/3ae40042/attachment.htm
