do you have a band gap in one spin direction (halfmetallic ferromagnet ?)
In that case i sometimes observe the same already with GGA
I guess it appears because of the mixing of the spin up and spin down
wavefunctions when using SO, the states may not longer have a pure up/dn spin
character.
The
Nope, ~6eV gap. The 20.5 does not matter, the 19.95 is not right.
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.ed
-- Forwarded message --
From: vishal jain
Date: Mon, Mar 21, 2016 at 11:32 AM
Subject: Regarding L2main - QTL-B Error
To: A Mailing list for WIEN2k users
Dear All
During the elastic calculation i found L2main - QTL-B Error. I try to solve
the problem by changing E-parameter as
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