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 

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.


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
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
[] im Auftrag von Laurence Marks 
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
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