[Pw_forum] relaxation of doped system

n16031320 n16031320 at mail.ncku.edu.tw
Sun May 1 07:00:58 CEST 2016

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 !


Yao-Hong Huang
Graduate student

Department of Mechanical Engineering

National Cheng Kung University

Tainan, Taiwan

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