[Wien] Geometry relaxation with spin-orbit coupling

Hanmail angpangmokjang at hanmail.net
Fri Jun 8 00:47:56 CEST 2012


Dear users,

I'm dealing with solid system consist of heavy atoms, i.e., Bi atoms.
Thus, I need to include the spin-orbit interaction to calculate electronic structure in a reliable way.

However, checking the "Known limitation and bugs of WIEN2k" section in the web page, I notice that the force will not be calculated in the spin-orbit calculation. [http://www.wien2k.at/reg_user/limitations/]
Is that true for all the cases? Are people believe there no, or negligible, dependences on SOI in the geometries?
Nevertheless, I can proceed the SOI calculations with force relaxation by typing  : min_lapw -j "run_lapw -p -so -in1new 3 -fc 1"
And this works until it gets the force criterion. 

What is the best way?

Thanks,
H.-J. Kim.


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