I am doing VASP calculations with a bulk triclinic lattice system involving transition metals Cr and V. I know that you can check the spin for the entire system with the OSZICAR file from VASP but is there a way to check the spin multiplicity on each individual V atom and each individual Cr atom in the system to see how many unpaired spins each transition metal atom has?
If you use LORBIT=11 in the INCAR, you will get the orbital-decomposed charge and magnetization for each ion in the OUTCAR like this:
total charge # of ion s p d tot ------------------------------------------ 1 1.514 0.100 3.600 5.214 2 0.123 0.345 0.000 0.468
magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 2.800 2.800 2 0.000 0.245 0.000 0.245
From the latter, you can estimate the spin state of each ion. Also, LORBIT allows you to plot the spin, site and orbital-projected density of states. Mind that you may need to change the ionic radii to get the best decomposition, which can be done using RWIGS.
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