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

[tran]

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" 
Reply-To: A Mailing list for WIEN2k users 
To: "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


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Is there an effect of SO on the ground state

[Abderrahmane Reggad]

Dear wien2k users

I want to determine the ground state between the non magnetic ,
ferromagnetic and different antiferromagnetic states and I want to know if
the inclusion of spin-orbit coupling affect the ground state or not.

Best regards
-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Abstract submission open for International Conference on Advances in Functional Materials-ICAFM2017

[lokanath patra]

Dear colleagues,

We cordially invite you to participate in the International Conference
on Advances in Functional Materials-ICAFM2017 from January 6th to
January 8th, 2017 which will be held in Chennai, India jointly
organised by Department of Materials Science, Central University of
Tamil Nadu, India and Department of Medical Physics, Anna University,
India in collaboration with Department of Chemistry and Center for
Materials Science and Nanotechnology, University of Oslo, Norway. The
aim of this conference is to bring together scientists and students
working on various aspects of functional materials and related topics
to discuss the on-going trends and exchange ideas on interesting
issues in this field.

*Abstract submission is open and the deadline is extended upto 15th
November, 2016.*


For all the information regarding this interdisciplinary
conference,please point your web browsers to the conference website:
*http://folk.uio.no/ravi/icafm17/ *


For any questions or suggestions, please do not hesitate to contact us
at icafm2...@cutn.ac.in


We hope to see you in Chennai in January.


On behalf of all the Organizers,

Lokanath



-- 
Lokanath Patra
Ph.D Scholar
Dept. of Physics
School of Applied and Basic Sciences
Central University of Tamil Nadu
Thiruvarur
Tamil Nadu - 610101
Ph no - +91-8675834507
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html