On Sun, 17 May 2020 at 22:19, Malathe Khalil <malathe.ze...@gmail.com> wrote:
> Dear QE users > What is the difference between the total energy generated by relax > calculations and scf calculations? > A structural relaxation is a scf calculation. Perhaps you mean a fixed point scf calculation, i.e. without updating the positions. > > When I do relax calculations do I need to do scf calculations also? > It depends on what you want to do. Do you want to compute some quantity self-consistently? AFAIK, some calculations require a different parameter set WRT the relaxation. > > Thanks > Malathe > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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