[Wien] Spin-polarized and spin-orbit

[Robert Laskowski]

hi,
what kind of error you got?
Each band has some up and dn character, and you can plot it.
case.qtlup/dn contains all information about lm and spin characters
of the eigenstates. 

 regards

Robert

On Thursday 12 June 2008 23:59:11 Lukasz Plucinski wrote:
> Thank you for the quick answer.
> 
> I still cannot produce what I need. After creating case.klist_band -- 
> should I run (exactly):
> 
>  x lapw1 -band -up
>  x lapw1 -band -dn
> x lapwso -band -up
> x lapw2 -band -so -qtl -up
> x lapw2 -band -so -qtl -dn
> x spaghetti -so -up
> x spaghetti -so -dn
> 
> This does not work, and at the moment x spaghetti -so -up gives an error.
> 
> I believe I don't understand some simple thing. If you look at Rampe et 
> al.PRB 57, 14370 (1998) you will see that the same band might have up or 
> down character for different part of BZ, as a result of band gap created 
> by spin-orbit due to hybridization. Plotting majority and minority 
> components separately  seems not possible anymore. But I don't see how 
> to plot both of them in one figure.
> 
> Lukasz
> 
> 
> 
> Robert Laskowski wrote:
> > 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
> >>>> _______________________________________________
> >>>> Wien mailing list
> >>>> Wien at zeus.theochem.tuwien.ac.at
> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>>>
> >>>>     
> >>>>         
> >>>
> >>>   
> >>>       
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >>     
> >
> >
> >
> >   
> 
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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