I am interested to find the band structure of a system having 68 atoms. What tags di I need to include in the INCAAR file for magnetic and spin calculations? Secondly, how can set the values of magnetic moments in the MAGMOM tag?
Thanks
you just put ISPIN=2 in your incar file. this value of ISPIN indicates spin polarization calculations.
for magnetic moment calcaulations, you have to first do initial guess of magnetic moments of atoms.
For example If in your POSCAR file there are three types of atoms B N and Ni in ordres and let numbers of these atoms are 5 6 and 8 respecively., then you have to write MAGMOM = 5*0 6*0 8*1
initial guess of magnetic moments of B, N and Ni atoms are taken as 0, 0 and 1 respectively.
You need to put ISPIn=2 for spin polarized calculations and for magnetic calculations you have to set MAGMOM. go through the following link:-
https://cms.mpi.univie.ac.at/vasp/vasp/MAGMOM_tag.html
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