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

Peram sreenivasa reddy Wed, 18 May 2016 10:00:12 -0700

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*

Answer of Pr P.Blaha

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

Peter Blaha Fri, 20 May 2016 00:49:33 -0700

Nobody can answer this. For cubic Li this is probably too much, for very heavy elements, this is too little. In any case, it is well possible to have such an effect (but this is nothing "special", but well known and related to heavy elements).

Reference:

 https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14329.html