08 August 2014 7 3K Report

How to calculate the guarantee of accuracy from the plane wave basis kinetic energy cutoff, Monkhorst-Pack mesh and Supercells atoms number?

I read

"... using a plane wave basis kinetic energy cutoff of 800 eV and a 4 X 4 X 4 M-P mesh for k-points of the 40-atom supecells. These ensured an accuracy in the total energy of ~ 5 meV/formula unit. ..."

How to get the "5 meV/formula unit"?

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