Soufiane Elhadfi

2 Questions 2 Answers 0 Followers

Questions related from Soufiane Elhadfi

How can I calculate band structure using hybrid potentiel?

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine setup (1): HYBRID XC not allowed in non-scf calculations...

29 May 2023 908 3 View

Why do the lattice parameters not change during structure relaxation in VASP?

Hello I don't know why when I do the relaxation of my orthorombic structure "CH3NH3PbI3" there is not a change in the lattice parameters for example: before the optimization: a=8.3541612625...

29 June 2022 4,659 4 View