Dear Meisam, What parametres have you used to calculate the electronic DOS? In case you haven't tried, you may be interested to use Blochl's tetrahedron method as occupation. Whenever I tried, using a "normal" smearing method (m-p, gaussian or m-v) requires a pretty dense k-point mesh in order to get a decent DOS, while tetrahedra can work fine (but as far as I know it requires a regular automatically generated K-point mesh).
Regards, Miguel PS: Note that, at least in espresso 3.2.3, partial DOS doesn't work with tetrahedra. I can't comment on 4.0.1, since I haven't done any pDOS calculations with it yet. El Sat, 12 Jul 2008 02:25:06 -0700 (PDT) meisam aghtar <meisam_a84 at yahoo.com> escribi?: > Dear all > ?I want to calculate the density of state of graphene but there is a > problem that it is?extremely variant by changing the parameters.?the > best plot of?DOS?that I could find is?linear?at fermi energy but > there is a gap there. what is the reason of these variation? and > which parameters should be?adjusted? would you give me an input?which > you know it gives a good resault. the potential that?I use is in LDA > approximation. thank you. M. Aghtar Msc student physics department of > Kashan university?? > > >
