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

2016-10-27 Thread Ranasinghe, Jayangani
>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]

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

2016-10-27 Thread Ranasinghe, Jayangani
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

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

2016-10-27 Thread tran
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

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

2016-10-26 Thread tran
: 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

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

2016-10-25 Thread Ranasinghe, Jayangani
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