[Wien] Questions about imposing external magnetic field on no-magnetic system

[Peng Bingrui]

Dear professor Blaha and WIEN2K users


I'm running WIEN2K of 14 version on Linux system. I'm going to impose external magnetic field on LaPtBi, a no-magnetic material. The procedure that I'm going to use is :


1、Do a no-SO calculation : runsp_c_lapw.


2、Do a SO calculation : runsp_c_lapw -so -orb, while including external magnetic field as orbital potential in the same time.


My questions are:


1、Whether this procedure is OK ? If it is not OK, what is the right one ?


2、Which atoms and which orbitals should I treat with orbital potential ? The electron configurations of these 3 atoms are: La (5d1 6s2) ;  Pt  (4f14 5d9 6s1); Bi (4f14 5d10 6s2 6p3).


Thanks very much for your attention.


Sincerely yours,

Bingrui Peng

from the Department of Physics, Nanjing University, China






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