Dear colleagues, I am new to Siesta, and I am studying how to calculate the ferroelectric properties of BaTiO3 via Siesta. I am learning the tuition in the siesta website. I want to calculate the following curve as shown in fig.1 and fig.2. But I don't know how to write the input file. The attached is BaTiO3.fdf file.
Could someone give me a hand? Thank you! Sincerely, Bingcheng Luo Fig.1 Energy vs. Continuum evolution of x Fig.2 evolution of the energy as a function of the soft-mode distortion ==================================== Bingcheng Luo Ph.D. student School of Materials Science and Engineering Tsinghua University Beijing 100084 P.R. China Email: <mailto:[email protected]> [email protected] ====================================
BaTiO3tetra.fdf
Description: application/vnd.fdf
