[Pw_forum] Xcysden cann't give all atoms in the conventional cell.

[Axel Kohlmeyer]

On Mon, 9 Jun 2008, zhaohscas wrote:

HY> Hi all,
HY> 

HY> I noticed the following things in Xcysden: it cann't give all atoms 
HY> in the conventional cell based on the PRIMVEC, CONVVEC, and 
HY> PRIMCOORD parameters only.  In detail, the space group number of a 
HY> specific crystal is of importance in determining the atoms in a 
HY> cell.  From the Xcrysen's descriptions, it just use the above three 
HY> parameters to generate the atoms in the conventional cell.  So, I 
HY> think it is inadequate to decide all the atoms in the conventional 
HY> cell corresponding to a primitive cell.

if you have a fundamental doubt like this on a software that has
been around for quite a while and that a lot of people have used
without noticing it, wouldn't it be more probable, that you don't
get how it is meant?

the primcoord section contains the atoms in the primary cell.
all of them, not only the symmetry invariant ones. so you 
can switch between them, the system is just not as sophisticated
as you expected it to be... ;-)

cheers,
    axel.

HY> 
HY> Sincerely yours,
HY> Hongsheng.
HY> 
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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If you make something idiot-proof, the universe creates a better idiot.