magmon of atom

Bader charge density analysis

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xfh00
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Joined: Sat May 30, 2009 11:46 am

magmon of atom

Post by xfh00 »

Dear all:
I am a new user. And I want to know how to get the magmon of each atom? would somebody give me detail answer? many thanks!
xfh00.
graeme
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Re: magmon of atom

Post by graeme »

You can do a Bader analysis where you partition based upon the total charge density and integrate over the spin up-down portion of the charge density:

bader spin_density -ref total_density
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