Hello sir I am using siesta -3.2 I will try with latest version.
Thank you sir On Wed, 9 Dec 2020, 8:21 am veerpal kaur dhiman, <[email protected]> wrote: > 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/)
