[Wien] Symmetry pts in Brillouin zone

[Peter Blaha]

Just a short reminder:
Have you noticed the filed left to "Create case.klist_band" Button ???

Wien2k has some templates for fcc,bcc,simple-cubic and hcp BZ (These are "arbitrarily" chosen
paths through the BZ) and of course if you have one of those symmetries, you can select the
appropriate one and then "click the button".

Alternatively you can choose "From xcrysden" (and "Click Create"), or you have to define
the k-vector list manual. The Bilbao-site helps you to "see" the BZ and coordinates and names
of special k-points.

> I need to know one small information: on what basis the sequences of high symmetry points of the Brillouin zones are chosen? I know that XCrysDen would help to choose any sequence
> we like; but, there often times in our system XCrysDen does not run! In such situations we use the Brillouinzones from Bilbao Cryst Server
> <http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-table?from=kv> option. This one automatically sets the sequence. I like to have more understanding about how this is done.
> Please let me know any refence papers or we pages which could give me more inputs to understand this.
> Literature have many different schemes, but I do not know what is used in Wien2k 11.1
> Thanks.
>
> --
> /K. Balamurugan
> Pittsburgh, USA.
> +1 412 961 5055/
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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