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 > -- ---------------------------------------- Miguel Mart?nez 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 ---------------------------------------- "If you have an apple and I have an apple and we exchange these apples then you and I will still each have one apple. But if you have an idea and I have an idea and we exchange these ideas, then each of us will have two ideas." George Bernard Shaw
