I want to thank Prof Ferrer and Prof Seivane for such an excellent discussion on SO effect in SIESTA...
On Wed, Dec 10, 2014 at 3:13 PM, Lucas Fernandez Seivane <[email protected] > wrote: > Dear All > > As Jaime said, the only drawback is the bigger memory and thus time > requirements. And as you see in his link and former literature, bands can > be perfectly plotted. > > I just want to point to you all to this reference which may be interesting > in your case, where all the calculations were performed with SIESTA trying > to match previous a previous ABINIT version of the calculations. While in > the final paper we didn't do all the final calculations with SO, we also > tested the SO in the bulk and monolayer, but it didn't affect what we were > looking for in the initial calculations of the NWs in the cases we were > interested, and as Prof. Ferrer said it makes the calculations slower, so > we proceeded just with spin polarized. In any case, if you have problems > reproducing literature I can look up the psf files we used for the MoS2. > > https://www.researchgate.net/publication/257247197_Atomic_and_electronic_properties_of_quasi-one-dimensional_MoS2_nanowires > All the best > > -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 700009, West Bengal, India.* * Ph no-+91-9830512232*
