[Wien] supercell problem

[Jailton Almeida]

 Dear Stefaan,

Thank you!


\Jailton



> > 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?
>
> Most likely you don't have to fix anything. Go through nn and sgroup
> repeatedly and accept all their changes until they do not protest any more.
> Then look at the resulting cell by xcrysden (convential cell). Probably you
> will see the cell that you wanted. Only init_lapw has reduced it to be as
> small as possible, and has transformed it into a format that is consistent
> with the WIEN conventions.
>
> Stefaan
>
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*   Jailton Almeida                   *                                      *
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