Relavistic vs. Non-relativistic calculations.

[teopze]

Hello all!

I'd like to ask what are the possible levels of including the relativity during the calculations.

I am interested in this kind of calculations:

1. Fully NON-relativistic
2. Scalar relativity included
3. Scalar + SO effects taken into account

As far as I understand, the 2. (default) & 3. (LSORBIT=.True.) are possible but what about the 1. ?

I did some research and have no idea how to deal with this... is it even possible? One trick would be to set the 'c=speed of light' to infinity, but ... is it possible with VASP, can 'c' be treated as an adjustable parameter?

If it is not, do you know any other software that would be capable of such 1/2/3-type of calculations in a solid state?

Thank you for your help and any suggestions,
Patryk.

[aron]

For a fully non-relativistic calculation you would need the corresponding pseudopotentials for your system (and I believe all VASP's are scalar-relativistic).

Your best bet for consistent results for 1-3 would be to use an all-electron code such as WIEN2K, where you can change the relativistic treatment as desired.