[Wien] supercell

[Laurence Marks]

What I always do is try and stick with a similar density of points in
reciprocal space. Hence if you used a grid of LxMxN for a 1x1x1 cell
then I would use (L/P)x(M/Q)x(N/R) for a PxQxR supercell.

Note: at the top of case.kgen you can see what the grid is, and this
is a better measure than "2000 k points" which is not what the code
really produces. You can also specify the grid.

On Fri, Feb 17, 2012 at 1:09 PM, Parker, David S. <parkerds at ornl.gov> wrote:
> Saba, generally if I am running a system that is not big, such as the Heuslers or supercells thereof, 2000 k points in the full BZ is enough. For bigger systems the number of k-points will be limited by your patience and access to parallel computing resources, but for a basic scf calc I very rarely use more than 2000 k points. I have recently run an mBJ calculation on a structure that is a variant of the half-Heusler. without problems.  There should be no problem running LSDA+so calcs as you ask, when I do these I often incorporate so from the start.  Best, David Parker
>
>
> On 2/17/12 1:54 PM, "Saba Sabeti" <raskolnikof6028 at yahoo.com> wrote:
>
> Dear all,
> Thanks to Mr Fecher for his attention to my previous question, which was solved just after posing the question.
> Now, I'm going to ask you all some other questions and I would be so thankful if you help me to solve them:
>
> 1. How many k-points are needed for a supercell calculation like AxB1-xCD when x=1/4-3/4, and while I use 5000 k-points for ACD and BCD?
>  2. Can I do LSDA+so calculations like ACD(a half-heusler) case,I mean:
> initialize+run scf
> save case_nrel
> initso
> run scf+so
> 3. And a calculation similar to which has come in userguide for Becke-Johnson?
> best regards
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi