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Author Topic: how to know or print the finally spin of every atom  (Read 3426 times)

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Offline njuxyh

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how to know or print the finally spin of every atom
« on: January 20, 2011, 07:44 »
hi, after spin-polarized scf calculation, i want to know the finally spin orientiation of every atom, or the majority spin or some related information,
how to get this information, is there any sample script code here?
thanks a lot
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Offline zh

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Re: how to know or print the finally spin of every atom
« Reply #1 on: January 20, 2011, 08:04 »
From the Mulliken charge population, one can roughly estimate the magnetic moment of each atom.
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