[Wien] LDA+U

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De: Yundi Quan <quanyundi at gmail.com>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Segunda-feira, 17 de Outubro de 2011 11h14min19s GMT-0700
Subject: [Wien] LDA+U

Hi, in the userguide, it says that "if LDA+U is used in an unrestricted,
general way, it introduces an orbital field in the calculation". And it also
recommends turning on spin-orbital interaction first and then slowly turn on
LDA+U.

What does "an unrestricted, general way" mean?
What is the general procedure for doing LDA+U caluclation?

The  way I used to do LDA+U is to first generate structure file. Then
initialize. Finally, I will edit case.indm and case.inorb according to my
materials. Is it correct or not? Or should I always turn on Spin-Orbit
coupling?

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