Dear Aulia Sukma Hutama, do you want optimize volume and cell vector ou just positions? With the command VariableCell, optimization include the cell vectors (volume and lattice parameters). if you need just to optimize the positions, you does not include VariableCell
slimane, --- En date de : Lun 8.11.10, Aulia Hutama <[email protected]> a écrit : De: Aulia Hutama <[email protected]> Objet: [SIESTA-L] Geometry Optimization À: [email protected] Date: Lundi 8 novembre 2010, 5h10 Dear SIESTA users, I want to optimize the geometry, what variable should I use, here I attach my fdf file, please anyone correct it, Thanks Regards, Aulia Sukma Hutama Chemistry Department Bandung Institute of technology
