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" <binshao1...@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: binshao1...@gmail.com >
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