Re: [SIESTA-L] Query regarding transmission spectrum results
Thank You, Sir. On Wed, Sep 8, 2021 at 1:48 AM Nick Papior wrote: > Question and answer given here: > https://mattermodeling.stackexchange.com/questions/6696/can-transmission-spectrum-value-exceed-1-within-bias-window > > Den fre. 3. sep. 2021 kl. 22.00 skrev Sankushkrishna Maheshuni < > sankushnov2...@gmail.com>: > >> Hello siesta users, >> I'm trying to simulate a ZnO nanoribbon structure in siesta. When I >> performed the transport calculations, for a few bias points within the bias >> window, the transmission spectrum value exceeded 1. The transmission >> spectrum gives the probability of transmission of electrons. Since it is a >> probability function, its value shouldn't exceed 1. Can someone help me >> where could I be possibly going wrong? How can I solve this issue? >> Thanks in advance. >> >> -- >> 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/)
[SIESTA-L] Query regarding transmission spectrum results
Hello siesta users, I'm trying to simulate a ZnO nanoribbon structure in siesta. When I performed the transport calculations, for a few bias points within the bias window, the transmission spectrum value exceeded 1. The transmission spectrum gives the probability of transmission of electrons. Since it is a probability function, its value shouldn't exceed 1. Can someone help me where could I be possibly going wrong? How can I solve this issue? Thanks in advance. -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
Re: [SIESTA-L] spin polarized bands
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 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/)
