[QE-users] Vacancy

[Timothy Willard]

This isn't really a quantum espresso specific question, but are you looking
for the formation energy of a vacancy defect? Computing that with DFT is
well documented, there is an archive paper that discusses that:
https://arxiv.org/abs/1906.06609. Good luck.

On Tue, Dec 17, 2019 at 6:23 AM Pooja Vyas <poojavyas1251995 at gmail.com>
wrote:

> How to compute energy by creating vacancy in crystal?
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-- 
Timothy Willard (he/him/his)
Society of Physics Students (SPS) Secretary
Office of Undergraduate Research (OUR) Ambassador
Undergraduate Research Assistant with the Kemper Group
North Carolina State University, Department of Physics
tcwillar at ncsu.edu
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