Hi Nick, Thanks a lot for you advice, your sugestion realy works, and I had forgot about such possibility, the curious thing is, if I perform a calculation for a bigger zGNR such as 6-zGNR by setting the flag "DM.InitSpinAF .true." and let it relaxing I will get the expected result for the band structure without building the block "DM.InitSpin". It should be probably due the narrowness of the ribbon, and the opposite edges could be interacting, once it is known the the spin polarization in zGNR is width dependent.
2014-06-23 16:41 GMT-04:00 Nick Papior Andersen <[email protected]>: > 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 > -- ******************************************* 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 *******************************************
