A user guide for SLUSCHI: Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces

Abstract Although various approaches for melting point calculations from first principles have been proposed and employed for years, their practical implementation has hitherto remained a complex and time-consuming process. The SLUSCHI code (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) drastically simplifies this procedure into an automated package, by implementing the recently-developed small-size coexistence method and putting together a series of steps that lead to final melting point evaluation. Based on density functional theory, SLUSCHI employs Born–Oppenheimer molecular dynamics techniques under the isobaric–isothermal ( NPT ) ensemble, with interface to the first-principles code VASP . In order to make this useful code available to a wide community of researchers who could benefit from it, this paper outlines the procedure to perform melting point calculations, and presents a detailed user guide to the code.