[Wien] Reg: Difference in the total energy with and without including spin-orbit coupling

Peram sreenivasa reddy peramsreenivas at gmail.com
Fri May 20 09:24:21 CEST 2016


>
> Dear WIEN2k,
>
> I am working on six cubic metallic systems. I did total energy
> calculations with including spin-orbit coupling and without including
> spin-orbit coupling. The energy difference between these two type of
> calculations is 0.70188367 Ry, 0.83293372 Ry, 0.96565226 Ry, 0.8189581 Ry,
> 0.94934189 Ry and 1.07940931 Ry.
>
> 1. Is it correct to get this amount of energy difference?
>
> 2. Is it possible to get the given energy difference with and without
> including spin-orbit coupling effect.
>
> 3. Please suggest any references where can get energy differece around 1
> Ry unit.
>
>
> Thanking you.
> --
> *P.V.SREENIVASA REDDY*
>
> *Research ScholarDepartment of Physics*
> *Indian Institute of Technology Hyderabad*
>
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