Look at this review paper discussed about defect formation energy and its significance elaborately, https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.86.253
On Tue, Dec 17, 2019 at 10:09 PM Timothy Willard <[email protected]> wrote: > 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 <[email protected]> > wrote: > >> How to compute energy by creating vacancy in crystal? >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > 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 > [email protected] > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Regards, Premkumar T.
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