MAGMOM and NUPDOWN
Posted: Tue Mar 16, 2021 10:11 am
I am trying to do magnetic calculations for Mn(2 atoms) doped MoS2 sheet. I got magnetic moment=2 with ISPIN on for doping of two Mn atoms. then I give MAGMOM=5 5 and MAGMOM=5 -5 to check the Ferromagnetic and antiferromagnetic combination. In both the cases the magnetic moment is zero.
I want to know how can we fix the magnetic moment on particular atom if we want to check the energy of FM or AFM alignment.
I want to know how can we fix the magnetic moment on particular atom if we want to check the energy of FM or AFM alignment.