[Wien] Minimization before Volume Optimization ?

[pieper]

sgroup (or other scripts in the initialization) does'nt change the 
positions of the atoms, it changes the basis used to describe the 
positions. 'Optimization' is done with respect to internal forces, or 
energy, both unknown at that step.

Good luck

Martin Pieper

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 11.11.2016 14:43, schrieb Abderrahmane Reggad:
> Now I want to know if a low symmetry structure (orthorhombic)
> derived  from its high symmetry structure (hexagonal NiAs )has its
> atomic positions optimized (because they are created with sgroup
> program) or need to be optimized .
> 
> Best regards
> 
> --
> 
> Mr:
> A.Reggad                                          
> 
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> 
> Algerie
> 
> 
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