[Pw_forum] degauss in DOS calculation.

Paolo Giannozzi giannozz at democritos.it
Mon Jan 18 18:48:26 CET 2010


At high temperature, I would expect that the smearing to
be used in scf and md calculations is larger than the
smearing needed to get a good-looking DOS. Thet serve
different purposes: the former is a physical smearing,
used to get the correct occupations; the latter is a
"mathematicl" smearing, used to get the DOS with a
moderate number of k-points

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



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