Hello As I have explained before I am doing a structural optimization in a large cell with no symmetry. Most of the atoms in the cell are fixed, and I'm trying to optimise the position of two small molecules enclosed in a fixed cavity. The present question is the following: "Can I situate only two kpoints in the approximate centers of these small molecules, instead of a regular distribution?"
Best regards Jose Jos? Fernandes Departamento de Quimica Universidade de Aveiro 3810-193 Aveiro Portugal Tel: +351234370720 Fax: +351234370084
