[Wien] supercell problem

[Jailton Almeida]

Dear All,

I have a case with tetragonal unit cell in rutile structure (a=b, c)
and then I built up a supercell 1x 1x 2.
After I checked the new positions, the number of inequivalents atoms and
also broken the symmetry
replacing one atom by impurity.
The problem is when I start the calculation the nn program complains
about multiplicity and creates
a new struct file but if I use the new struct file the sgroup program
change the shape of the structure
to triclinic cell. Moreover,  if I keep the old struct file the sgroup
change the lattice constants and creates
an orthorhombic base centered cell.
Does anyone know how I can fix it?

Thank you in advance.

Jailton



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*   Jailton Almeida                   *                                      *
*   Condensed Matter Theory Group     *           Phone: +46(0)18-471 35 32  *
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