>Date: Thu, 27 Oct 2016 20:07:43
>From: "Ranasinghe, Jayangani" <jir...@mail.usask.ca>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien]
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
inghe, Jayangani" <jir...@mail.usask.ca>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] how to do Spin orbital coupling with hubbard U
Dear Dr. Tran
Thank you ver
: 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
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
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