[Pw_forum] matdyn.x: write out complete dynamical matrices

Katalin Gaal-Nagy katalin.gaal-nagy at physik.uni-regensburg.de
Mon Oct 16 15:49:16 CEST 2006


Dear all,

I would like to modify the program matdyn.x in a way, that not only the 
frequencies are written, but also the dynamical matrices for all q in 
the star(q) like the program ph.x writes them to a file.

As far as I looked through the routines, it seems to be sufficient to 
exchange the part where the routines dyndiag and writemodes are called to 
a call of the routine dynmatrix. Am I overlooking something? For example 
the calculation of the q in the star, or is this part done inside of 
the routine dynmatrix?

Thanks for your help!

All the best,
Katalin




More information about the users mailing list