2007 年 28 巻 3 号 p. 135-143
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 or/and 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.