Hi,

There is nothing wrong in your procedure. It's more a question of
choosing the volume for the final calculation U+SOC. One may choose
to do no geometry optimization and just use the experimental geometry.
If no experimental geometry is available, then you need to calculate it,
preferably (but not necessarily ) with the same method used for the
final calculation of the electronic structure. Note that with WIEN2k
it is not possible to optimize the position of atoms with SOC since
the forces are wrong with SOC.

F. Tran


On Tuesday 2016-10-25 21:53, Ranasinghe, Jayangani wrote:

Date: Tue, 25 Oct 2016 21:53:07
From: "Ranasinghe, Jayangani" <jir...@mail.usask.ca>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] how to do Spin orbital coupling with hubbard U

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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