[Pw_forum] About spin

Eyvaz Isaev eyvaz_isaev at yahoo.com
Sun Jan 20 15:35:14 CET 2008

--- oulihui666 <oulihui666 at 126.com> wrote:

> Dear pwscf users,
>   I want to ask a question, when I calculate with
> pw.x, I use the choice of about spin, that is to
> say, nspin=2, so I will specify the
> starting_magnetization. I check the email list, and
> I find that total_magnetization=(number of unpaired
> electrons)/(total numbers of electrons),
> starting_magnetization is the initial value of it.
> For example, when the system contains Pt, O, H
> atoms, I specify starting_magnetization=0.2 for Pt
> atom, starting_magnetization=0.5 for O atom,
> starting_magnetization=1.0 for H atom. Is it correct
> and appropriate about my settings?

Yes, it is. As starting_magnetization is used to break
the symmetry, so,  I suggest you can leave them equal
and around 0.8, but if you like them to be differen,
do it. Of course, you can play around this value in
order be sure that final magnetization is not changed
(i.e. final magnetization should not depend on your
initial choice).


>   Thanks in advance
>   Lihui Ou
> --
> ======================================
> Lihui Ou
> PH.D Candidate in Electrochemistry                  
> College of Chemistry and Molecular Science          
> Wuhan University,430072,Hubei Province,China 
> E-mail:oulihui666 at 126.com
> ======================================>
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Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
IFM, Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com

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