InitSpinAf only sets every second atom spin up, and every other second spin down. So maybe it depended on your sorting?
2014-06-24 3:16 GMT+02:00 Francisco Wellery Nunes Silva < [email protected]>: > 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 > ******************************************* > -- Kind regards Nick
