[Wien] structure optimization using LAD+U

[Yurko Natanzon]

Dear H. Pang,
there is a paper about U determination by Madsen and Novak on the wien2k page:
http://www.wien2k.at/reg_user/textbooks/

They suggest that you put J=0 and choose some positive value of U.
Also there was a discussion on the list about U determination some
months ago, search the list.

regards,
Yurko

2008/9/5  <hpang at lzu.edu.cn>:
> Dear all,
>
> I am working on the magnetic properties of rare earth–iron compounds. I have a question in structure optimization.
> How to set the U and J parameters when using LDA+U method, since U and J can't be calculated by ab initio way? So I just set U=J=0. If it is reasonable, then is it necessary to runsp_lapw with '–orb'?
>
> Best wishes,
>
> H.Pang
>
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-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD Student
Henryk Niewodniczan`ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krako`w, Poland
Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com