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

[Laurence Marks]

Nope, ~6eV gap. The 20.00005 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.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A

On Mar 25, 2016 02:08, "Fecher, Gerhard" <fecher at uni-mainz.de> wrote:

> 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-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 ?
>
> --
> 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
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