[Pw_forum] lattice parameter

[stefano de gironcoli]

the in plane lattice parameter is determined by the bulk.
the atomic positions are determined by relaxation.
beware of the possibility of surface reconstruction, especially for 
semiconductors.

stefano

On 11/01/2016 10:25, ilahi asma wrote:
> Hello all,
> I'm studing The LiF(001) fcc structure.how to choose the lattice 
> parameter?? is it the same of the bulk ????
> Best regards.
>
>
>  ********************************************************
>  Ilahi Asma ,
>  Phd.student,
>  UR "Physical Properties of Heterostructures ",
>  PhysicsDepartment,Faculty of Sciences Tunis,
>  Campus University, 2092 Manar, Tunis,Tunisia.
>  --------------------------------------------
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160111/7f2fd034/attachment.html>