Hello sir Thank you so much both of you. It worked with latest version siesta -4.1 . I got separate up and down bands successfully. Thank you
On Wed, Dec 9, 2020 at 8:23 AM veerpal kaur dhiman <v.veerpa...@gmail.com> wrote: > 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, <v.veerpa...@gmail.com> > wrote: > >> Hello sir , >> I will try with latest version >> Thank you sir >> >> >> >> >> On Wed, 9 Dec 2020, 2:32 am Sankushkrishna Maheshuni, < >> sankushnov2...@gmail.com> 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 < >>> v.veerpa...@gmail.com> wrote: >>> >>>> Please find attached the .bands file >>>> >>>> Thank you >>>> >>>> On Sat, Dec 5, 2020 at 2:31 AM Sankushkrishna Maheshuni < >>>> sankushnov2...@gmail.com> 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 < >>>>> v.veerpa...@gmail.com> 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/)
