[Wien] FW: FW: [Wien2k Users] Structure Gen for beta-Uranium

[wmppemam at lg.ehu.es]

Beta Uranium has 5 symmetry independent atoms in the unit cell. Structgen 
generates 8 atomic positions from the first atomic position, because 
indeed this position has multiplicity 8, and there other 7 atoms related 
by symmetry with it.

Before doing any calculation, please, try to understand a bit with some 
graphical program or other crystallographic tool the structure you are 
studying.

Regards,

*************************************************
J. Manuel Perez-Mato
Fac. Ciencia y Tecnologia,
Universidad del Pais Vasco, UPV
48080 BILBAO,
Spain

tel. +34 946012473
fax. +34 946013500
*************************************************

On Fri, 18 Dec 2009, Ghosh SUDDHASATTWA wrote:

>
> Dear Wien2k users,
> [SuddhasattwaGhosh]
> I am trying to build the structure of beta-uranium with space group
> 136_P42_mnm
>
> From the crystal data, the lattice parameters are given as
> a=10.7589
> b=10.7589
> c=5.6531
>
> The positions are given as (from the cif file)
> 0.3188	0.3188	0.2444
> 0.0622	0.2657	0
> 0.1345	0.5391	0
> 0.397	0.603	0
> 0	0	0
>
> First of all, is there any way out to input all the five positions in
> StructGen
> When I try to input the first two positions, it gives in fact 8 different
> positions after RMT reduction of 3 %
> Why?
> I find there is no way we can input five different positions for the same
> equivalent atom
> Or do I have to consider these five positions of uranium as inequivalent
>
> Suddhasattwa Ghosh
>
>
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>
>