[Pw_forum] about kvec

[Miguel Martínez]

Dear Bipul,

The server already specifies the coordinates. CDML means that the
coordinate system is taken from the Cracknell Davis Miller Love book
[1]. ITA refers to the conventional cell coordinate system as in the
International Tables of Crystallography, vol A. In case you wonder,
sometimes one of these will match the ones in espresso. If your system
is base-centered monoclinic, though, then you're on your own.

Regards,

Miguel

[1] Cracknell, A. P., Davies, B. L., Miller, S. C., and Love, W. F.
(1979). Kronecker Product Tables. Vol. 1.

On Mon, 24 Aug 2009 12:29:38 +0530 Bipul Rakshit <bipulrr at gmail.com>
wrote:
> Dear Pwscf users
> 
> For band structure plotting, I use the Brillouin zone points from the
> site
> 
> http://www.cryst.ehu.es/
> 
> and then in KVEC option. I just want to know in KVEC, the brillouine
> zone points are given in reciprocal or cartesian co-ordinates system.
> 
> regards
> 


-- 
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Miguel Martínez Canales
   Condensed Matter Physics Dpt.
   UPV/EHU
   Faculty of Science and Technology
   Apdo. 644
   48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5326
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