Which version of siesta are you using. When I do gnubands -s 1 ... gnubands -s 2 ...
it works as expected! And the bands are different in up and down channel. Den man. 7. dec. 2020 kl. 22.03 skrev veerpal kaur dhiman < v.veerpa...@gmail.com>: > Please find attached the .bands file > > Thank you > > On Sat, Dec 5, 2020 at 2:31 AM Sankushkrishna Maheshuni < > sankushnov2...@gmail.com> wrote: > >> 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/) >> > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
