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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