[Pw_forum] Conversion from conventional to primitive cell

[GAO Zhe]

How about trying the spacegroup code in Exciting or ELK package?



At 2012-05-04 21:31:48,"Peng Chen" <pchen at ion.chem.utk.edu> wrote:
Dear All,


Is there any tools (free) to convert a conventional unit cell to a primitive cell?


Recently, I tried to convert atom positions from a face centered orthorhombic unit cell (space group cmca, basis vectors: a,b,c) 
to its  primitive cell. I used basis vectors: 1/2(a,0,c), 1/2(a,b,0),1/2(0,b,c).  But it looks they are not the correct ones because the
chemical formula in this unit cell is not the same as that in conventional unit cell.




--
  Best Regards.
        Peng 
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