[Pw_forum] relaxation of doped system
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 !
Department of Mechanical Engineering
National Cheng Kung University
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