[Wien] How to set the occupation number in Wien2k?

[Laurence Marks]

The QTL numbers are only within the RMTs, some of the spin is in the
interstitial region. It is hard to force occupations in Wien2k, the most
you can do is set a starting point, and hope that the scf iterations
converge to what you are interested in.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Aug 2, 2015 19:02, "Bin Shao" <binshao1118 at gmail.com> wrote:

> The qtl lines for spin up is
>
> :QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388
> 0.0388 0.0436 0.0436
>         Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
> E-f-low
>
> There is 7 f electrons. Why the occupation number in dmat files is less
> than 7 (about 4)?
>
> The calculation got a magnetic solution with 7 muB and the dmat was from a
> GGA+SOC.
>
> "I usually use the magnetic field only together with l=0."
>
> what's the meaning of l? the quantum number of angular moment?
>
>
> --
> Bin Shao
> Postdoc
> Department of Physics, Tsinghua University
> Beijing 100084, P. R. China
> Email: binshao1118 at gmail.com
>
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