[Wien] The Rashba-effect calculations

Dear Peter Blaha, Thanks for the discussion of my problem. I try to use the bandstructure task to analyze the spin projection in the tungsten. In the "band structure" window I used the x qtl -so -up with QSPLIT=-1 instead of x lapw2 -band -qtl -up and got the case.qtlup1 and case.qtltextup files

[Wien] The Rashba-effect calculations

I'm not sure about this, but expect that you would need to to spin-polarized setup break all symmetry (have a "full k-mesh" and in particular NO inversion symmetry I'd expect than you could see that kx and -kx vectors have different spins. In "regular" calculations, WIEN2k always averages over

[Wien] The Rashba-effect calculations

Dear Peter Blaha, Thank you for the reference. I would like to calculate the spin density difference (spinup - spindn) as a function of kx wave vector for the specified energy range (equal to the experimentally the energy resolution). How is it possible to do that and to get information about t

[Wien] The Rashba-effect calculations

For instance: Phys. Rev. B65, 033407 (2002) Make sure your slab is very thick (I used eg. 21 layers) and has a large vacuum, otherwise you get a substantial artificial splitting of degenerate states (without SO) due to a bonding-antibonding interaction of the two surfaces. Always compare the calc

[Wien] The Rashba-effect calculations

Dear Wien2k users, I am going to use the Wirn2k for calculation of the Rashba effect (spin splitting of the valence band on the surface of the crystal) in nonmagnetic crystals. I know examples only of the application the FLEUR-project to this kind of calculations. Is there somebody who has an e