[Wien] how to do Spin orbital coupling with hubbard U

Ranasinghe, Jayangani jir520 at mail.usask.ca
Tue Oct 25 21:53:07 CEST 2016


Dear WIEN2k users
For my system I need to add all  Hubbard U + spin polarization + Spin orbital coupling. I need to be sure whether I am doing it wright way. I m doing it as given below. Please correct me if I am doing it wrong

01. Initialize with spin polarization and then do volume optimization. With this I test for Rkmax  and k mesh convergence.
02. Next, the position optimization is done.
03 Then I run scf with hubbard U ( from interface U+dm+spin polarized selected). Do I need to do volume optimization and position optimization for this step too?
04 Finally I do scf run with ( SO coupling + U +dm + spin polarized).

Can some one let me know if I am doing correct or please let me know the correct way to do this.

I appreciate your answer very much
Thank you
Jaya




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