hello sir, I got only two columns in band.dat file one for k and another for E. There is no column for spin.
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 On 12/1/20, veerpal kaur dhiman <[email protected]> wrote: > Thank u sir > But i got only two columns in bands file > > > On Tue, 1 Dec 2020, 2:34 am Nick Papior, <[email protected]> wrote: > >> The spin index is the last value in each row. >> >> So everything is compressed as a flat file format. >> >> Alternatively you can do: >> >> gnubands -s 1 < .bands > band_up.dat >> gnubands -s 2 < .bands > band_dn.dat >> >> to split them in two files. >> >> Den fre. 27. nov. 2020 kl. 22.00 skrev veerpal kaur dhiman < >> [email protected]>: >> >>> Dear siesta users >>> >>> I have been trying to calculate the spin polarized band structure for my >>> system. >>> 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. >>> >>> please help if anyone can >>> >>> 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/) >>> >> >> >> -- >> 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/) >> >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
