[Wien] Spin-polarized and spin-orbit

[Lukasz Plucinski]

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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>>
>>     
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