I‘ve never seen anywhere in siesta about SOC basis, have siesta integrated it now?
2015-05-05 18:22 GMT+08:00 Emilio Artacho <[email protected]>: > Just to clarify, siesta does use relativistic pseudos. > > E > > On May 5, 2015, at 11:18 AM, Mostafa Shabani wrote: > > 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" <[email protected]> > 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, >> > > -- > Emilio Artacho > > CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge > Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, > [email protected], +34 943 574039, http://theory.nanogune.eu > >
