[Pw_forum] How to relax heterojunction (supercell) structure in a appropriate way?

[Yue-Wen Fang]

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!

-- 
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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!
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