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?


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.


Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.