[Wien] re : Supercells - what is the right procedure to create an acceptable one?]

[Torsten Andersen]

Dear George

George Amolo wrote:
> Hi,
> 
> I would like to thank Laurence Marks and Torsten Andersen for their kind
> suggestions. However, part of the query still remains unanswered. I am
> pressing on so that the more experienced users could share their ideas
> with beginners like me. How do I tell that my supercell is structurally
> correct? This is because the initialization process puts forth many

Visualise it, for example with XCrySDen...

> suggestions which one is not sure whether to accept or reject.

sgroup will suggest you a minimal cell, and if it is different from what 
you expect, there is probably an error in your input. Again, you should 
visualise it...

> I expected
> Torsten to also indicate to me, like he did to Yaron and Angelica, that I
> need to start the construction of the supercell from a P-struct rather

Yeah... it is the most fool-proof way of constructing supercells, IMHO. 
Then, afterwards, let sgroup do the work for you if it can be reduced. 
But why should I repeat it if you have seen it already?

> than providing the spacegroup. Is it just a matter of trying until Wien2k
> accepts your proposed structure? As a learner I think I am looking for
> some consistency in the method so that should I find it necessary to deal
> with another supercell containing other atoms I have a basis to fall back
> to. Cheers.

<g> have fun.

Torsten Andersen.

> 
> george
> 
> 
> 
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/