[Pw_forum] a question about phonon dos

Eyvaz Isaev eyvaz_isaev at yahoo.com
Fri Aug 4 00:36:13 CEST 2006


For the tetrahedra method please find a paper of
Blochl, Jepsen, and Andersen in Phys.Rev. B49,16223
(1994), and then an original paper of Lehman and Taut
(see references in the abovementioned ref.).

If you have a noncubic system you can use special
k-points technique with a broadening scheme you like. 
See PRB13, 5188. For an additional information please
have a look at /Doc/INPUT_PW file (section K_POINTS). 


--- Peter Winey <peterwiney at gmail.com> wrote:

> Dear all,
> For those of you who knows program "matdyn.x" well,
> I have a question.
> In the description part (head) of the program, I
> noticed the following:
> "dos if .true. calculate phonon dos using tetrahedra
> and a uniform q-point
> grid. NB: may not work properly in noncubic
> materials."
> Could someone kindly explain to me what "using
> tetrahedra" means?
> if the program does not work properly for noncubic
> materials, how to get the
> proper phonon dos?
> Thanks in advance!
> -Peter

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