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

[Ghosh SUDDHASATTWA]

Dear Stefaan, 
Thanks for the suggestions. 
Actually, my questions are related to the basic problems I have faced during
the working of Wien2k. Since I am fairly a new user, I am a bit skeptical of
whatever I am doing and I guess I will get much help from the mailing list. 
I want to be absolutely sure that my results are correct so I have been
asking queries regularly in the mailing list. 

Suddhasattwa 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan
Cottenier
Sent: Saturday, March 13, 2010 3:42 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Spin Orbit Coupling in UZr2 Supercell


> 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

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