[Wien] Problem Related to bandstructure

[Gerhard Fecher]

Ups,
a different band structure when spin orbit interaction is included ?
There should be only one band structure with spin orbit interaction and that is found after running
lapw1 -band -up (-orb)
lapw1 - band -dn (-orb)
lapwso -up (-orb)
the -orb if U or an other orbital potential is included.

Better think about why there is only one band structure with spin orbit interaction
but - more confusing -  still two types of density of states (for magnetic systems).

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Laurence Marks [L-marks at northwestern.edu]
Gesendet: Samstag, 15. Januar 2011 15:47
Bis: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Problem Related to bandstructure

You get different bandstructures because....they are different!

Please think about it...

On Jan 15, 2011 8:12 AM, "SANJAY KUMAR SINGH" <sanjayfizix at gmail.com<mailto:sanjayfizix at gmail.com>> wrote:
> Respected Prof. P. Balaha and all wien2k users,
>
> I am calculating band structure with LSDA+U (including spin orbit).
> Then I found different band structure in up and down spin.
> I am unable to find same band structure for up and down spin
> Why I am getting different band structure for up and down spin.
> Can anyone help me, I will be very grateful to you all.
>
> With kind regards and Thanks,
>
>
> *SANJAY KUMAR SINGH*