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

[zhaohscas]

Hi all,

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

Sincerely yours,
Hongsheng.

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