The ABINIT Users Mailing List ( CLOSED )

[Matthieu Verstraete <mjv500@york.ac.uk>]

Peakyness either appears if tsmear is too small (not your case - you use 
the tetrahedron method) or if for some reason there are tetrahedra of 
kpoints with the same eigenvalue at 3 or 4 apexes (apices?). In that case 
the linear interpolation of the energy gives a constant in the whole 
tetrahedron and this gives a peak in the DOS. Normally you always have a 
dispersion, and increasing the number of kpoints will make this appear 
(and the peaks disappear). In practice the delta peak is replaced by a 
thin Lorentzian. High symmetry will make more of these degenerate cases 
appear.

There is by now little you do not know about the implementation of prtdos 
2 and 3, boys and girls!

Matthieu

--
================================================================
Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14