If I recall correctly then spin polarized in siesta means that it initializes a ferromagnetic state, you need to initialize the spins to be anti-ferromagnetic, see DM.Initspin in the manual.
2014-06-23 19:18 GMT+00:00 Francisco Wellery Nunes Silva < [email protected]>: > Dear SIESTA Users, > > I'm trying to compute the band structure of a 4-zGNR, using GGA-PBE as > exchange functional, however at the end I got a FM ground state, in which I > see no band gap in the plot. Since such result is unexpected does someone > could explain me why this is happening??? > > I've attached my fdf and XV files (with relaxed positions) for better > understanding of my question. > > Thanks for your time and attention, > > -- > > ******************************************* > Francisco Wellery Nunes Silva. > ******************************************* > Skype >> silvafwn > *Ph.D*. *student at,* > Universidade Federal do Ceará (UFC), > Block 928, Ground Floor, Room -- 02 > Caixa Postal 6030 ( Mail-Box 6030 ) > C.E.P -- 60.455-900 > Fortaleza - Ceará – Brasil > ******************************************* > -- Kind regards Nick
