Yulai Song

2 Questions 4 Answers 0 Followers

Questions related from Yulai Song

Can the calculated elastic constant of a crystal be less than zero? If possible, what does this mean?

Under certain conditions, the elastic constant (Cij) of a single crystal calculated based on Materials Studio is negative, and the inspection structure is also the optimal configuration. Is the...

17 July 2023 2,915 3 View

Do functional functions with the same name have the same connotation in different computing software?

In first principles calculations, are functionals with the same name used in different computational software the same? For example, the GGA-PBE functional in VASP software and the GGA-PBE...

01 January 1970 9,012 8 View