Dear all, when we need to make a relaxation of heterojunction (supercell, such as a system contains 40 atoms), *which one in the following choices is the best way?* *A:* full relaxation (volume shape, lattice constant and atomic positions vary) *B: * fix the lattice constant
any other better relaxation manners is welcome thank you very much! -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/> I will persist until I succeed! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130509/6d87d04d/attachment.html
