Hello, Since 2006, in the paper bellow there is an implementation of the spin-orbit coupling in SIESTA. Unfortunately, until now, I didn´t see this implemented in any version of the code.
Paper: On-site approximation for spin–orbit coupling in linear combination of atomic orbitals density functional methods, L Fernandez-Seivane, M A Oliveira, S Sanvito and J Ferrer, J. Phys.: Condens. Matter 18 (2006) 7999 –8013 *Abstract* We propose a computational method that drastically simplifies the inclusion of the spin–orbit interaction in density functional theory when implemented over localized basis sets. Our method is based on a well-known procedure for obtaining pseudopotentials from atomic relativistic *ab initio * calculations and on an on-site approximation for the spin–orbit matrix elements. We have implemented the technique in the SIESTA (Soler J M *et al *2002 *J. Phys.: Condens. Matter **14 *2745–79) code, and show that it provides accurate results for the overall band-structure and splittings of group IV and III–IV semiconductors as well as for 5d metals. DOI: http://dx.doi.org/10.1088/0953-8984/18/34/012 []'s, @mps On Mon, Dec 8, 2014 at 2:52 PM, Suman Chowdhury <[email protected]> wrote: > Yes, I completely agree with you. As far as I know, spin-orbit coupling is > not included in siesta code. Even I posted about this issue in past in > siesta forum. > > On Mon, Dec 8, 2014 at 10:01 PM, Seyed Mohammad Tabatabaei < > [email protected]> wrote: > >> Dear SIESTA Users, >> >> I want to implement spin orbit coupling for mono-layer MoS2 but as far as >> I know this is not implemented directly in the code. Any help or ideas in >> this regard is appreciated. >> >> Kind regards, >> Mohammad, >> > > > > -- > > > > *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- > 700009, West Bengal, India.* > * Ph no-+91-9830512232 <%2B91-9830512232>* > >
