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

[Peter Blaha]

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).

Am 20.05.2016 um 09:24 schrieb Peram sreenivasa reddy:
>     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 Scholar
>     Department of Physics/
>     /Indian Institute of Technology Hyderabad/
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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