Conditions and Accuracy for the First-principles Calculation, Sampled k Points, Cutoff Energy, and Pseudopotentials

Abstract

cutoff energyplane-wave basis Vanderbilt ul-trasoft 6 slab model 15.0 k sampled k-pointsirreducible10 A B Si Not only limited to the first-principles calculation, but also for all simulations using computers, it must be pointed out that the output results could be calculated even from the wrong input data orand unphysical models. Therefore it is necessary to check the calculated results carefully. In this paper, the sampled k-point, cutoff energy, and pseudopotentials are briefly explained to understand the calculational conditions systematically. Then calculated examples are shown for some typical models.