Computational material science as an application of Density Functional Theory (DFT) to the discipline of material science has emerged and applied to the research and development of energy materials and electronic materials such as semiconductor. However, there are a few difficulties, such as generating input files for various types of materials in both the same calculating condition and appropriate parameters, which is essential in comparing results of DFT calculation in the right way. In this tutorial status report, we will introduce how to create crystal structures and to prepare input files automatically for the Vienna Ab initio Simulation Package (VASP) and Gaussian, the most popular DFT calculation programs. We anticipate this tutorial makes DFT calculation easier for the ones who are not experts on DFT programs.

Spectroscopies are the most widely used for understanding the crystallographic, chemical, and physical aspects of materials; therefore, numerous commercial and non-commercial software have been introduced to help researchers better handling their spectroscopic data. However, not many researchers, especially early-stage ones, have a proper background knowledge on the choice of fitting functions and a technique for actual fitting, although the essence of such data analysis is peak fitting. In this regard, we present a practical guide for peak fitting for data analysis. We start with a basic-level theoretical background why and how a certain protocol for peak fitting works, followed by a step-by-step visualized demonstration how an actual fitting is performed. We expect that this contribution is sure to help many active researchers in the discipline of materials science better handle their spectroscopic data.