[Wien] warning in sgroup

B. Yanchitsky yan at im.imag.kiev.ua
Mon Jul 21 21:05:45 CEST 2003


>the structure correspond to a tetregonal one (I-4m2).

Your structure does not look like I-4m2, as minimum
your struct file contains the line
CXY LATTICE,NONEQUIV. ATOMS:36
which is incompatible with body centered type.

The structure looks like orthorhombic and sgroup performs a
conversion from CXY to primitive lattice. 
I think that this is correct and calculations with original structure
might cause problems.

There was a wide discussion on the list of how to create a supercell.
Only point to note here, is that the numbers after atom name is used
for breaking symmetry (for example Ga1 and Ga2 can't be equivalent atoms)
and this is why the symmetry of your structure is orthorhombic.
I've removed all digital labels and placed 1 for Ga atom at position
(0,0,0), then the symmetry is tetragonal. But which atoms must be made
inequivalent is dictated by physics of the problem, this can not
be made automatically.

Regards,
Bogdan



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