about <S^2> in vasp
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paw
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about <S^2> in vasp
For ISPIN=2, VASP gives magnetization of the system in the end, which is <S_z>. Can VASP give out <S^2> ? I need this info for estimating spin contamination. I know Gaussian03 gives <S^2> for unrestricted calculations.
Last edited by paw on Thu Jan 24, 2008 5:16 am, edited 1 time in total.