I optimize the ecutwfc for one sulphur vacancy on 221 MoS2 monolayer in Quantum Espresso. From the attached data, which is the correct converged ecutwfc.
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1$\begingroup$ Can you give a unit for energy here? I forget what QE reports as its natural unit. $\endgroup$– Tristan MaxsonApr 29, 2022 at 1:52
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$\begingroup$ You can take 50 Ry. See the difference between two adjacent energies. The difference is less than several meV. Even your conference is achieved below 50Ry. $\endgroup$– asthaApr 30, 2022 at 2:41
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$\begingroup$ While the figure is obviously fine as an image, it would better if you include the table as text rather than a screenshot. $\endgroup$– Tyberius ♦May 2, 2022 at 23:50
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1 Answer
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It really depends on your criterion for convergence. For many applications convergence up to 1 meV is more than enough, and then the ecutwfc of 70eV is perfect, and probably 60eV is also good enough. For other applications convergence up to ~10meV is excellent, and then you could even go lower towards 50eV or even 40eV.
Fromy experience, for monolayer MoS2 70eV is usually a good value to use.
