[Pw_forum] How to set starting_magnetization？

[Yue-Wen Fang]

Dear Paulatto,

i truly appreciate your help in responding to my question which had been
puzzling me in the past few days.
Thanks!

Best regards！
Y. -W. FANG


2013/4/2 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>

> On 04/02/2013 01:50 AM, Yue-Wen Fang wrote:
> > Dear all,
> >
> > starting_magnetization is used to build the starting guess for the
> > input charge density so as to break the symmetry, but does it have
> > something to do with the magnetism of an atom?
>
> Starting with a reasonable guess of the ground state can make
> convergence faster. Please notice that starting_magnetization is
> assigned by atomic type, not by atom.
>
> > Whether will it influence the final magnetism of a system?
>
> Normally not (except for the trivial spin up/spin down inversion) but in
> some pathological case two distinct non-degenerate solutions could exist
> and be separated enough that the initial guess can matter.
> >
> > Thank you!
> > Best regards!
>
> you're welcome
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
> _______________________________________________
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-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University <http://www.ecnu.edu.cn/english/>
Phone: +86-18321726131
I will persist until I succeed!
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