Greetings!
I relaxed different geometries to determine the best site of adsorption. I then did static calculations of each relaxed geometry to calculate the adsorption energy using the formula Eadsorption = Esystem - ( Esubstrate + Eadsorbate). I already calculated the reference energies Esubstrate and Eadsorbate way back before.
My smearing settings for both relaxation and static calculations is ISMEAR=0 and SIGMA=0.1. However, I read that for very accurate energy calculations, I should use ISMEAR=-5.
My question is this: Are my ISMEAR settings (ISMEAR=0, SIGMA=0.1) acceptable for the purpose of getting the relative adsorption energies among different geometries? Or should I repeat and use ISMEAR=-5?
Thank you very much.
http://cms.mpi.univie.ac.at/vasp/guide/node124.html