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*