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

[Fecher, Gerhard]

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

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====================================
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-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [L-marks at 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 ?

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