dear GavinThank a lot for your reply.
But i have an question. Sometimes there are more than one gap in DOS. Now
which gap must be considered as separation gap (i.e separate of valence and
semi-core) or esepar0.Can the value of energy that mentioned in scf2 as Energy
to separate low and high
See slide 16 in the file at
http://www.wien2k.at/events/ws2008/talks/Blaha.pdf . In the figure, it
can be seen that small gaps are skipped in the search when the value of
E-separ0 (esepar0) is set slightly larger than small gaps, such that
E-separ (Energy to separate low and high
The statement is not correct. See section 7.7.3 Input of the WIEN2k
14.2 usersguide (page 124) [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], where it says
that EF-esepermin is the start energy for the search and eseper0 is
the minimum gap width. It is known that there are
dear users wien2k
As i know esepar0 is initial energy for searching low and high states and
eseparmin is minimum gap for seperation low and high states.
Now i have two question:
Is the above statement correct?
How can i determine esepar0 and eseparmin from DOS? ( i read all lecture
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