[Wien] (no subject)

[Laurence Marks]

By default WIEN2k always chooses the cell with the highest symmetry
for accuracy and speed issues. Hence if you have a hexagonal
structure, it will choose a hexagonal cell. It does not therefore make
sense to use P; there has to be some physical justification which you
will have to explain (and then someone can probably help).

On Fri, May 4, 2012 at 11:38 AM, ben amara imen
<imen.benamara5 at gmail.com> wrote:
> Hello!
>  I 'm working  on supercell on binary compound which has a hexagonal
> structure.
> When I put the number of cell in x, y and z direction, the code give me this
> note: Current  Structure has lattice type H
>
> Target lattice type will be H
>
>
>
> So, it takes lattice type H by default and i can't choose the type which i
> want
> In my case, i like to enter the lattice type P.What can i do? have you any
> suggestion?
> thanks in advance



-- 
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