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

[tran at theochem.tuwien.ac.at]

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" <jir520 at mail.usask.ca>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: "wien at zeus.theochem.tuwien.ac.at" <wien at 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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