[Wien] reletivistic effects

[Xavier Rocquefelte]

By default, WIEN2k do scalar relativistic calculations, i.e.
- relativistic calculations for the core states inside the muffin-tin 
spheres
- non-relatativistic calculations for the valence states

To include relativistic effects for the valence states you must do 
spin-orbit calculations on top of your PBE-GGA calculation.
More details are available here:

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Relativity-NCM.pdf 


and here:

http://www.wien2k.at/reg_user/textbooks/novak_lecture_on_spinorbit.pdf

Cheers

Xavier



Le 12/03/2015 07:08, Ридный Ярослав Максимович a écrit :
> Hello, I am a user of software package WIEN2k.
> In their calculations, I use PBE-GGA.
> I've been doing calculations of iron.
> Are the calculations in my relativistics effects.
> If yes that as.
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