Dear WIEN2k users：
When I plot band structures in some cases， the value of the Fermi level
':FER' are not the same in case.scf and case.scf2(up). In some cases, the
difference can be get large to 0.1 eV.
Which one should I need to use ?
In my understanding, the ':FER' in case.scf should be more precise, because
we using all the k-points to calculate the Fermi energy. However, in band
plot(-band) mode, we only using the k
point along high-symmetry path. In fact, I don't know how to calculate Fermi
level in case.scf2(up) in band plot mode.
What makes me confusing is: in one semiconductor type material calculation,
using scf2 Fermi energy can give a nice gap. But the Fermi energy in case.scf
will causing a little touch of Fermi level to the top of valence band.
Best regards!
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
