[Pw_forum] location of kpoints

José Alberto Pires Fernandes jafernandes at ua.pt
Thu Feb 3 19:22:20 CET 2011


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 
The present question is the following:
"Can I situate only two kpoints in the approximate centers 
of these small molecules, instead of a regular 

Best regards


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

More information about the users mailing list