Dear Prof. Ferrer, Can you share your serial version code with me..I am very much interested.
On Tue, Dec 9, 2014 at 10:00 PM, Jaime Ferrer <[email protected]> wrote: > Dear all, > > I guess that this string of emails calls for some clarification. > > The SIESTA team together with myself worked for some time to have the SOC > facility implemented > into the main trunk, but for a variety of reasons the project never > reached the desired end. > > As a consequence, I have two private versions of SIESTA+SOC that I am > happy to share > with anyone having a SIESTA license. This comes under an old agreement > between > the SIESTA authors and me. I believe that perhaps these versions could be > made publicly > available in the SIESTA Web site, provided that there is a critical mass > of plausible users, > but this decision is beyond my reach. > > The two versions have each advantages and disadvantages, that I summarize: > > 1. Serial version, based on siesta-1.4. This one is fully tested, and > works with LDA and GGA, > either non-magnetic, collinear magnetic and non-collinear magnetic. It > also computes orbital moments. > However, as far as I remember, it does not output SOC bands - although it > would be easy to fix this. > > 2. Parallel version, based on a beta release of siesta-3.0. This one is > fully tested for LDA: non-magnetic > and any sort of collinear and non-collinear magnetic systems. For GGA, it > works only for > non-magnetic systems. It provides wrong results for non-collinear magnetic > systems. This version > outputs also bands, DOS and I kind of remember that also wave-functions. > Again orbital moments are > computed and written. > > Two warnings are in order now: > > 1. The SIESTA-SOC version converges slowly, and swallows more RAM > resources than > conventional simulations. > > 2. You have to test carefully your pseudopotential parameters, because > ghost states may appear. > > However, a new open-access paper has just appeared where Pablo Rivero, > Salvador Barraza-Lopez, myself > and collaborators have tested thoroughly the pseudo potentials of 20 > elements with focus on > those having strong SOC -having in mind topological insulators -. We have > used for testing the parallel > SOC version. We have benchmarked the SIESTA results against VASP and in > quite a few cases > against an all-electrons code, and the pseudos work quite well. > > I would advise those interested in SOC to use any of the above two flavors > together with the pseudos > written down in the paper. The reference to the paper is: > > http://www.sciencedirect.com/science/article/pii/S0927025614007940# > > A last warning: I am no longer maintaining the SIESTA-SOC. What I can hand > is what I wrote up to 2009. > > OK. I guess that this is all for now. > > With kind regards, > > Jaime Ferrer > > > > El 8/12/2014, a las 18:05, I. Camps <[email protected]> escribió: > > 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>* >> >> > > -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 700009, West Bengal, India.* * Ph no-+91-9830512232*
