[Wien] LDA+U

Yundi Quan quanyundi at gmail.com
Wed Oct 19 11:02:50 CEST 2011


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. Do I have to include spin-orbit coupling and then turn on LDA+U
slowly?

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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