Dear siesta experts, Please help me clarify a confusion, as I am unable to clear my doubt from the manual. I am using siesta 4.0 version.
I want to study the effect of doping on a non-magnetic system. I have carried out spin polazied calculation on the pristine system and the resulting total magnetic moment was zero. I did the same with a single dopant atom with non zero total magnetic moment. Now after I introduce two dopant atoms, I want to see if the atoms are ferromagnetically coupled or antiferromagnetically, in ground state. I use the data block DM.InitSpin to define the spin directions of the two dopant atoms only. I have also turned the spin polarization option to .true.. Do I need to specify the spin directions of the atoms of the doped system in the DM.InitSpin data block or turning the spin polarization to .true. takes care of the atomic spins outside the datablock? I want to see how the local magnetic moment of the atoms in the doped system changes with introduction of dopant atoms. I have assumed the spins to be collinear. Thank you. Regards, Sunetra Das.
