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
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