[Pw_forum] gap in the phonon DOS

Nicola Marzari marzari at MIT.EDU
Sun Oct 25 15:55:54 CET 2009


Reza Ebraahimi wrote:
> 
> If not, what is the sign of this 
> splitting in the phonon dos diagram?
> Thanks again

You could also calculate the DOS with and without the non-analytic
contribution (not sure what's the simplest way - worse case scenario,
just put the effective charges to zero in the gamma file).

			nicola


-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu



More information about the users mailing list