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]
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