Hello Veerpal Kaur Dhiman. Could you please send your ". bands" file so that I can have a clear idea of the bandstructure you are getting.
On Fri, Dec 4, 2020, 2:31 AM veerpal kaur dhiman <v.veerpa...@gmail.com> wrote: > Dear Siesa users , > I have been trying to calculate the spin polarized band structure for > my system. I got only two columns in band.dat file one for k and > another for E. There is no column for spin. > > Is there something in fdf file to distinguish spin up and down parts > like may be any index 1 for up and 2 for down ?? > > Is there any special pseudopotentials which may be used spin polarized > calculations ? I have used GGA-PBE pseudopotentials. > > Is there any difference in utility gnubands or gnubands -F or > gnubands.new?? may be there is any change in my utility gnubands...Is > it possible? > > > First of all i optimized my system with > "variable cell' true > num of cg steps 500 and > spinpolarized option false > > then using the relaxed coordinates and relaxed lattice parameters and > with options > > variable cell false > num of cg steps 0 > spinpolarized option true > %block DM.InitSpin > 3 +2.0 > %endblock DM.InitSpin > > .bands file is calculated > where "3" is used for denoting the atom iron Fe in my system in fdf file. > > then i converted .bands file into .dat file using > gnubands < .bands| band.dat > > but i have got a single file for bands i am unable to separate the > spin up and spin down bands how to get these? is there any mistake. > > > I also tried this > gnubands -s 1 < .bands > band_up.dat > gnubands -s 2 < .bands > band_dn.dat > > But i got the exactly same bands for up and down. > > Where may be the problem ? > Please help. > Thank you > Veerpal Kaur > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
