[Wien] [Wien2k Users] Supercell Construction of UZr2

[Ghosh SUDDHASATTWA]

Dear Stefaan, thanks for the prompt reply. 
When I chose "yes" in the initial instant, "it went to the original struct
file and everything got converted to P1 symmetry with 24 nonequivalent atoms
and not 16 atoms in the supercell. 
When I chose "no", sgroup automatically found the space group and after I
chose "yes", it actually considers the file generated by sgroup. 
Thanks 


-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan
Cottenier
Sent: Tuesday, March 09, 2010 6:03 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Supercell Construction of UZr2


> 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
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