[Wien] How to construct AF II CoO supercell

[Peter Blaha]

No, supercell does not support R lattices.

Two choices:
Transform the cell to hexagonal symmetry. (See the 2 possible spacegroup
settings at the bilbao server.
Since the lattice parameters are already in the hex. unit cell, all you
neec to to is change R to H;
and add the corresponding positions by hand: eg. from (0,0,0) in R
-->>(0,0,0)+(1/3,2/3,2/3)+(2/3,1/3,1/3)

This gives you already a 3x bigger cell. Further increase is possible
using supercell.


or use the new structeditor (see UG). It requires a bit of "thinking"
what you want to do, but is very powerfull and can create "any" cell you
like.


Haiming Li schrieb:
> Dear WIEN2k users,
> 
>   WIEN2k gives us examples under the directory example_struct_files. 
> I find there is CoO antiferromagnetic structure file (coo.struct). I test it 
> and it work well. Now I want to introduce a metallic atom impurity, like Fe, 
> to replace one of the Co. So I must construct supercell (2*2*2). 
>   
>   Problem comes. When I run supercell, it appears:
> 
> Fatal Error occured:
>  Unknown lattice type: R
>  Program terminated.
> 
>   I want to ask why does the problem occur and how to deal with it.
> 
>   Thank you very much.
> 
>                                           Haiming Li
>                                           2006-10-18
> --------------
> Haiming Li
> Beijing Synchrotron Radiation Facility
> Institute of High Energy Physics
> Chinese Academy of Sciences
> 19 Yu Quan Lu, 100049 Beijing, P.R. China
> Tel: +86 10 8823 3052 ； +86 135 8190 2824
> E-mail:lihm at ihep.ac.cn
> 
> --
> USTC Alumni Email System 
> 
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-- 

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW:
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