[Wien] ask questions

[B. Yanchitsky]

hongbo wang wrote:
> Dear users:
>       When I used the wien2k to look for symmtry of a system,I met a
> question.Owing to the lattice constant and atom positions that I can
> given are not  very accurate,I can not find the spacegroup of it.
>       I read the source code of "SRC_sgroup".I think "TOL" is a
> parameter to control the accuracy ,so I change  it  bigger. But it can
> not work.So I do not know what to do! if someone to know it ,please tell
> me.Thank you in advance!

We need a structure file to say more. With a large TOL it might work, but might not.
There might be also a bug in sgroup. Make sure that in your structure file
atoms not marked as nonequivalent.


Regards,
Bogdan Yanchitsky


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