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 00005 ios just a matter of the integration or convergence of the charges. The experiment will measure the total magnetic moment (spin + orbit), anyway. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [l-ma...@northwestern.edu] Gesendet: Donnerstag, 24. März 2016 21:47 An: A Mailing list for WIEN2k users Betreff: [Wien] Minor loss of spin in mBJ -so -eece calculation I noticed a small loss of spin in a calculation: mBJ -eece :MMTOT = 20.00005 mBJ -eece -so :MMTOT = 19.94719 The right answer is 20. Is this a truncation error associated with the number of states used or an issue such as incomplete orthogonalization in the scalapack calls in lapwso -p ? -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu<http://www.numis.northwestern.edu> ; Corrosion in 4D: MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent<http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html