[Pw_forum] location of kpoints

[José Alberto Pires Fernandes]

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



José Fernandes
Departamento de Quimica
Universidade de Aveiro
3810-193 Aveiro
Portugal
Tel: +351234370720
Fax: +351234370084