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/)
