[Pw_forum] how to build cell for diamagnetic material?

[Duy Le]

You just treat them as 2 different types of atoms, say Co1 Co2 then use
starting_magnetization(1)=3
starting_magnetization(2)=-3

2009/10/1 duchl06 <duchl06 at 163.com>

>
>
> dear pwscf users,
>
>    i found in some papers, they always say "To examine the stability of the
> local magnetic state, we calculate the energy difference between the
> diamagnetic(DM) antiferromagnetic (AFM) and ferromagnetic(FM) states."
>  i know that in the case of FM, I need to do only spin-polarized
> calculation with start magntic moment, while for AF, I should define 2
> different atoms having equal but opposite sign magnetic moments. is this
> right?
>   but i really donot know how to set up a cell for the diamagnetic
> material, and how to set the start magnetic moment?
> thank you!
>
> best regards!
>
>
> graduate student: chen
> xiaguanying university
>
>
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-- 
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
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