With DM.InitSpin, as suggested for Francisco. Please consult the manual on how to use it.
2014-06-24 9:06 GMT+02:00 toufik esssakhri <[email protected]>: > Dear, > i am intrested on this subject > > >InitSpinAf only sets every second atom spin up, and every other second > spin down. > this is true to configurate the hole system as antiferromagnetic. > > now for exemple i have one system with two atom, one antiferromagnetic and > one nonmagnetic (for example FeRh), > > Fe up > Fe down > Rh nonmagnetic > > how to fix magnetization in this case? > > cheers > taoufik > ------------------------------ > From: [email protected] > Date: Tue, 24 Jun 2014 08:56:19 +0200 > To: [email protected] > Subject: Re: [SIESTA-L] 4zGNR > > > 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 > -- Kind regards Nick
