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

2016-05-20 Thread 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

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

2016-05-20 Thread 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,

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

2016-05-18 Thread 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,