[Wien] A problem with symmetry

[Víctor Luaña Cabal]

On Thu, Oct 16, 2014 at 12:25:22AM +0300, Osama Yassin wrote:
> In trying to generate the structure file of Sr2MnTiO6 in the space group
> I4/m (No 87), the Sr and the O positions do not split. The message
> "Splitting of equivalent positions not available.
> To split you must select a lattice type"
> 
> I suspect some is corrupted because it was working well with Wien2k 13 and
> 14.
> 
> How do I recover this problem.

There are several options, but there are years since I do not work with wien2k.
In principle FP-LAPW techniques do not average the potentials from ions in fractional
occupy positions so you have to replicate the cell and move the ions to
the different cells. You can do a statistical treatment of the different
posibilities. Hard but not imposible.

Probably the wien2k current programmers have studied other possibilities.

Regards,
       Dr. Víctor Luaña