[Pw_forum] Doubt in occupations

Paolo Giannozzi giannozz at democritos.it
Mon Jan 12 09:27:21 CET 2009


Padmaja Patnaik wrote:

> I have a doubt in the 'occupations'. As mentioned in the INPUT_PW 
> document the occupations = tetrahedra for DOS calculations. Is it 
> compulsory for all materials?

the tetrahedron method is compulsory if you want a nice DOS that
looks like those in textbooks; if not, you can use a gaussian broadening

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy



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