Dear Fabrizio I want to calculate the adsorption energy of a molecule on a surface. So I need the total energy of the clean slab. Can I just take the total energy from relax calculations output or I have to run scf ?
Thanks Malathe On Sun, 17 May 2020, 6:04 pm Fabrizio Cossu, <[email protected]> wrote: > > > On Sun, 17 May 2020 at 22:19, Malathe Khalil <[email protected]> > 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 [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > 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
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