[Wien] AFM calculations with spin-orbit coupling

Stefaan Cottenier stefaan.cottenier at fys.kuleuven.ac.be
Fri Apr 1 08:50:37 CEST 2005


> I am wondering if WIEN2K would be able to do the AFM calculations with 
> spin-orbit coupling? According to the User's Guide page 46, AFM 
> calculations does not work with spin-orbit coupling in WIEN2K. If this 
> is true, then how can we do the AFM calculations with sin-orbit coupling 
> in WIEN2K manually ?  Thanks a lot for your help !

See the FAQ at http://www.wien2k.at/reg_user/faq/afm.html , and skip 
step 5 (=> run with run_lapw -so and not with runafm_lapw). The price is 
that your calculation time will be twice as much compared to a situation 
in which you could have used runafm.

Stefaan




More information about the Wien mailing list