[Wien] [Wien2k Users] Supercell Construction of UZr2

[Stefaan Cottenier]

> Then it asked if we have to choose a new struct file, I chose no. 

Choose yes. nn 'knows' this better than you. Although this step is 
somewhat redundant, sgroup will make the better choice, irrespective of 
having accepted this change or not.

> When I clicked on view outputsgroup 
> The following message came
> Warning!!! Number of inequivalent atoms has changed 
> Old value=16 
> New value=3 
> Bravais lattice has changed 
> Sgroup found: 51 (Pmma) 
> It again asked if we want to use struct file generated by sgroup
> I chose yes 

That's fine.

> However, I have this doubt again that the actual space group reported is
> 191_P6/mmm and not 51_Pmma

nr. 191 is the space group of the pure host lattice. You have lowered 
the symmetry by introducing other atoms in the lattice.

Stefaan