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[ghada ameereh <ghaddosh@yahoo.com>]

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• From: ghada ameereh <ghaddosh@yahoo.com>
• To: mailing list for abinit <forum@abinit.org>
• Subject: magnetization & DOS
• Date: Tue, 30 Jan 2007 00:29:14 -0800 (PST)

Dear abinitors:
i attend to calculate the gap energy and DOS for FeSi
(with 8 atoms) in non magnetic state and in magnetic
state:
1)for non magnetic state :must i use the spinatom and
nsppol variables or not .
2)for magnetis state shall i use (spinatom and
nsppol=2 )variables while i make optimization , or i
can make optimization without spin polarization then
take the results and use them in DOS input file to
obtain the magnetization .

3)is it correct to find the spinatom by using Hund's
rule?
i.e is the spin for Si (free atom )equal to 1
(according to Hund's rule )?or equal to zero regarding
that Si is non-magnetic atom.
these points are confuse me.
thanks
ghada




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