[Wien] Fwd: Regarding L2main - QTL-B Error

-- 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.

Re: [Wien] Minor loss of spin in mBJ -so -eece calculation

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

Re: [Wien] Minor loss of spin in mBJ -so -eece calculation

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

[Wien] Fixed Moment with SOC

Dear all, I have a small query. Can I do a fixed moment calculation with SOC in Wien2k 14.2 version ? Kind Regards Paresh Ch Rout Research Scholar Indian Institute Of Science Education and Research Bhopal ___ Wien mailing list