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[PGanesh <pganesh@ciw.edu>]

Thanks a lot.  One last question.  When I plot the band structure, it 
also looks jagged.  Do you have any suggestions why this might be?

Thanks,
Ganesh

Matthieu Verstraete wrote:
> On Wed, 2 Jan 2008, PGanesh wrote:
>
> > I actually get a somewhat jagged plot. So I was wondering if it could 
> > be because I am not entering the q-vectors correctly.
> No: for the DOS you need a homogeneous and dense grid, not just the 
> special kpoints. The DOS is an integrated quantity. If you are using 
> the standard method (along with thermodynamical quantities) the grid 
> is given in the anaddb input file (see 
> http://www.abinit.org/Infos_v5.5/users/anaddb_help.html#ngrids
> http://www.abinit.org/Infos_v5.5/users/anaddb_help.html#nwchan and 
> related variables), and needs to be densified. Usually this is cheap 
> and you may go up to 30x30x30 or more to get a nice smooth curve. 
> Doing an integration over special points only is bad, as there are no 
> weights in the sum and they are not dense enough anyway.
>
> > What is the best way to obtain the special q-points for a given space 
> > group? Should the entries in crystallographic server be good enough?
> should be. Otherwise check the litterature. Any compound with the same 
> space group will do of course, but there are different choices for the 
> ordering of the kpoint path
>
> M.