[Pw_forum] Conversion from conventional to primitive cell

Peng Chen pchen at ion.chem.utk.edu
Fri May 4 15:31:48 CEST 2012

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
chemical formula in this unit cell is not the same as that in conventional
unit cell.

  Best Regards.
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