[Pw_forum] relaxation of doped system

[n16031320]

Dear users and developers:

I'm studying SnSe doped with Cu, first I do the vc-relax for SnSe of unitcell. 

After relaxation, I built a 1*2*2 supercell (32 atoms),

then I changed one Sn atom into Cu and do the vc-relax again,

My question is should I do the vc-relax again after doping? 

The program have been working for 3 days but it seems that it won't be done... 

Thank you in advance !

Regards

 
Yao-Hong Huang
-- 
Graduate student

Department of Mechanical Engineering

National Cheng Kung University

Tainan, Taiwan

 
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