Dear Dr. Tran

Thank you very much for clearing my doubt. 

I have one more question about selecting the volume (structure) for the final 
calculation. In the volume optimization, normally, we get a different volume 
than the original volume for the minimum energy from E Vs V plot. Then, which 
structure file we should use for the rest of the calculation ( for U + SO)? Do 
we have structure data for minimum energy written in a file, if so what is that?

( For my case I get the minimum E in between -3 and 0 volume changes. I believe 
I need to use the structure corresponds to that volume for next steps.)

Thank you for your valuable advises.

Jaya  
________________________________________
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of 
t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at>
Sent: Wednesday, October 26, 2016 2:14 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] how to do Spin orbital coupling with hubbard U

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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