I am a beginner of Quantum Espresso. I have taken 221 MoS2 Monolayer and done a relax calculation. In case of bulk system, or any doping in supercell, which is preferred: vc-relax or relax? It's not clear to me under what conditions I need to use one vs the other.

Before the relax calculation, I converged ecutwfc, k-points and ecutrho (using ultrasoft pseudopotential). Do any other parameters have to converge before starting this type of calculation?


1 Answer 1


Prior to any production calculation, the convergence study with ecutwfc, k-points and ecutrho should be enough. But, the better should be to do a convergence study using the property you are interested in.

Please, take a look in previous discussion here, here and here.


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