Hello sir , I will try with latest version Thank you sir
On Wed, 9 Dec 2020, 2:32 am Sankushkrishna Maheshuni, < [email protected]> wrote: > Hello Veerpal kaur dhiman. I've gone through your .bands file. I had no > trouble generating the spin bandstructure. The problem might be with your > gnubands executable file. Try using the updated version of siesta to avoid > the trouble with the spin bands. Find the attached bands file for both > spin-up and spin-down generated from your .bands file. > > On Tue, Dec 8, 2020 at 2:33 AM veerpal kaur dhiman <[email protected]> > wrote: > >> Please find attached the .bands file >> >> Thank you >> >> On Sat, Dec 5, 2020 at 2:31 AM Sankushkrishna Maheshuni < >> [email protected]> 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 <[email protected]> >>> 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/) >> > > -- > 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/)
