I only set ISPIN=2 to realize the spin-polarized calculation.As known that it means the defaut value for each atom is 1.However after relaxation,the total magnetic moment becomes negative.I don't know how so?What does it mean?
Many thanks for your reply.
negative magnetic moment
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zhuanghl
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negative magnetic moment
Last edited by zhuanghl on Mon Oct 23, 2006 3:37 pm, edited 1 time in total.
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admin
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negative magnetic moment
it means that there is an excess of spin-down charge compared to spin up.
Last edited by admin on Tue Oct 24, 2006 1:53 pm, edited 1 time in total.