Dear Mohammad As I know siesta doesn't employ relativistic pseudo potential. You can use openMX pseudo potential. در تاریخ 4 مهٔ 2015 19:58، "Seyed Mohammad Tabatabaei" <smt...@gmail.com> نوشت:
> Dear all, > > I would be really grateful if anyone can provide me with the relativistic > pseudo potential files for Mo and S that give a direct band gap for > monolayer MoS2. The input files for the ATOM program are also deeply > appreciated. > > Bests, > Mohammad, >
