The ABINIT Users Mailing List ( CLOSED )

[晨halo <ares.du@live.cn>]

hi,  prof. Josef W. Zwanziger

thank you for your quickly reply.
but i still some puzzled. i think when set nspden=nsppol=1, that means non spin-magnetisation calculation, i thought this for paramagnetism state calculation, is this right or i have a wrong understanding?
hoping your explanation.
 
best regards!
 
 
> Date: Thu, 1 Oct 2009 14:59:54 -0300
> From: jzwanzig@gmail.com
> To: forum@abinit.org
> Subject: Re: {Spam?} [abinit-forum] how to build cell for diamagnetic material?
>
> I think you could just turn off the possibility of having magnetic
> order, that is, set nspden=nsppol=1. Then you are forcing the system
> to be diamagnetic.
>
> > Professor of Chemistry
> Canada Research Chair in NMR Studies of Materials
> Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
> Dalhousie University
> Halifax, NS B3H 4J3 Canada
> tel: +1 (902) 494-1960
> fax: +1 (902) 494-1867
> web: http://jwz.chem.dal.ca
> jzwanzig@gmail.com, jzwanzig@dal.ca
>
>
>
> 2009/10/1 晨halo <ares.du@live.cn>:
> >
> > ________________________________
> > dear abinit 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 opposite spin by assigning + and - 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!
> >
> >
> >
> >
> >
> > ________________________________
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