scalar relativistic calculations
Posted: Thu Oct 20, 2005 5:01 am
I want to consider relativistic effects for some heavy elements. From the VASP manual, it seems that the LSORBIT and the Non-collinear calculations would be performed in the same time. I have no idea about the Non-collinear calculations till now. The only thing I am concern is the relativistic effects. How about the relations between them?
If the relativistic correction, relativistic correction (Darwin correction) and the spin-orbit coupling are considered, how should I set the INCAR?
Just set "LSORBIT = .TRUE. " ? Or something else?
And,are all these three terms included in vasp.4.6.21?
Any help would be highly appreciated.
Thanks.
Avan..
<span class='smallblacktext'>[ Edited ]</span>
If the relativistic correction, relativistic correction (Darwin correction) and the spin-orbit coupling are considered, how should I set the INCAR?
Just set "LSORBIT = .TRUE. " ? Or something else?
And,are all these three terms included in vasp.4.6.21?
Any help would be highly appreciated.
Thanks.
Avan..
<span class='smallblacktext'>[ Edited ]</span>