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 the calculations for cubic barium titanate crystal structure, for three different exchange-correlation potentials (CA-LDA, PW-GGA and PBE-GGA) are presented. The obtained binding energy and equilibrium cell parameters from Murnaghan equation of state are compared to experimental and literature data (ab initio calculations results by means of other – DFT and HF methods). The obtained results show good agreement with both experimental and ab initio data