[Wien] Spin-polarized and spin-orbit

[Robert Laskowski]

lapwso produce spin up and dn projected vectors. The corresponding energy files are the same for up and dn spin chanels.
After  x lapwso -up  run x lapw2 -so -qtl -up/dn  and then x spaghetti -so -up/dn

regards

        Robert


On Thursday 12 June 2008, Lukasz Plucinski wrote:
> Ok, let's say I went through the fcc_Co calculation, as explained in P. 
> Novak's script on spin orbit.  I have used LSDA, 110 magnetization 
> direction, mixing 0.2, and the rest default.Program went successfully 
> through the series of iterations with following pattern:
> 
> Thu Jun 12 06:58:52 PDT 2008> (x) lapw0
> Thu Jun 12 06:58:54 PDT 2008> (x) lapw1 -up
> Thu Jun 12 06:58:56 PDT 2008> (x) lapw1 -dn
> Thu Jun 12 06:58:57 PDT 2008> (x) lapwso -up
> Thu Jun 12 06:58:58 PDT 2008> (x) lapw2 -c -up -so
> Thu Jun 12 06:58:59 PDT 2008> (x) lapw2 -c -dn -so
> Thu Jun 12 06:59:00 PDT 2008> (x) lcore -up
> Thu Jun 12 06:59:00 PDT 2008> (x) lcore -dn
> Thu Jun 12 06:59:01 PDT 2008> (x) mixer
> 
> Now I've defined k-points for band structure and I would like to plot 
> it. Which series of iterations should I use now ? I tried:
> 
> Thu Jun 12 07:05:07 PDT 2008> (x) lapw1 -band -up
> Thu Jun 12 07:05:35 PDT 2008> (x) lapwso -band -up
> Thu Jun 12 07:06:36 PDT 2008> (x) spaghetti -so
> 
> and similar, then even managed to plot some picture. But this is not 
> right, since now both up and dn bands must be in one image - some of 
> them suppose to change from up to down, I guess. Could you advise which 
> sequence of command-line commands should I use to get such band structure ?
> 
> Lukasz
> 
> 
> 
> 
> Robert Laskowski wrote:
> > hi,
> > it is rather ordinary calculation. Because of magnetism you have to go through  initso,
> > which will be called at the end of init_lapw
> >
> > regards
> >
> > Robert
> >
> > On Thursday 12 June 2008 11:34:12 Lukasz Plucinski wrote:
> >   
> >> Most likely this was already covered, however, maybe someone can give me 
> >> quick answer or a reference.
> >>
> >> Experiment is MLD on Co/Cu(100). I would like to calculate 
> >> spin-polarized (sp) band structure of fcc Co with spin-orbit (SO).
> >>
> >> Is is possible ? Which parameters are most crucial ? How to include SO ? 
> >> -- should I calculate sp first, and then add SO ?
> >>
> >> Then I would like to know the symmetry of such bands -- as Prof. Blaha 
> >> mentioned this is included in 'irrep' module, but does it work when both 
> >> sp and SO are included ?
> >>
> >> I believe that sp with SO is not an easy task. Are there any fundamental 
> >> limitations in Wien2k ?
> >>
> >> Lukasz
> >> _______________________________________________
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> >> Wien at zeus.theochem.tuwien.ac.at
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> >>
> >>     
> >
> >
> >
> >   
> 
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-- 
Dr Robert Laskowski

Vienna University of Technology, 
Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna

tel. +43 1 58801 15686
Fax  +43 1 58801 15698