[Wien] [Wien2k Users] Spin Orbit Coupling in UZr2 Supercell

[Stefaan Cottenier]

> I have two queries
> 1. Initially I took 2x2x2 cell.
> 2. Does it make sense to choose a 3x3x3 cell for the same? To see if ENE 
> changes. I had taken 20000 points in xkgen.

How can we know? It all depends on what you want to do, and on what you 
have tested in terms of convergence/accuracy before.

It has been said several times before: please reconsider the way you use 
this mailing list -- somehow I'd like to discuss salads.

> 3. Do I have to do a volume optimization?

See the answer to 2.

> When I am incorporating spin orbit coupling for U, it is taking a lot of 
> time to converge. The former calculation did not take much time though. 
> The lapw1-c is running for a lot of time.

See the answer to 2. Especially the part on convergence/accuracy. Maybe 
you do overkill, maybe it just needs that amount of time. If the latter 
is the case, then either (a) wait, (b) search a faster computer, or (c) 
change your problem.

Stefaan