[Wien] supercell warning

[prasenjit roy]

The problem is with the symmetry of the supercell you created. You must
have chosen 2x1x1 or 1x1x2 supercell here. So you need to remember that
after doubling the lattice parameters, the space group and point group
symmetries also changes. It means that while doing "sgroup" during
initialization the program will find new spacegroup (which is not 225
anymore), and the wyckoff positions of the atoms in your unitcell will be
classified under that spacegroup. That is why the multiplicity changes. Its
of no harm to accept it as  Prof Blaha suggested, or else you can rename
all atoms with different index and can continue with space group P1 ( your
multiplicity all other stuff will remain unchanged in that case).

Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
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