Full potential LAPW AB initio calculations in materials science
Full potential LAPW AB initio calculations in materials science Andrzej Koleżyński AGH University of Science and Technology. DOI: https://doi.org/10.7494/cmms.2004.1.0052 Abstract: In this paper, the overview and practical aspects of ab initio calculations using WIEN97 FP-LAPW package are presented. A step by step process of parameters setting and refinement is described in details. The results of … Read more