[Pw_forum] How to keep the magnetic moment

[毛飞]

Dear Dr. Lorenzo Paulatto
 
Thank you for your kind reply, and I will try with your suggestion.
Regards.
 
Evan

> -----原始邮件-----
> 发件人: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> 发送时间: 2017年3月30日 星期四
> 收件人: PWSCF Forum <pw_forum at pwscf.org>
> 抄送: 
> 主题: Re: [Pw_forum] How to keep the magnetic moment
> 
> On Thursday, 30 March 2017 04:51:56 CEST 毛飞 wrote:
> > Dear all,
> > 
> > Is there a way to constrain or keep the direction of magnetic moment with up
> > spin of some atoms in my system, if there is and how to fix it. I have read
> > the instructions of constrained_magnetization variable, but do not find a
> > solution.
> 
> Dear Evan,
> you can do this with 
>  constrained_magnetization="atomic"
>  starting_magnetization(1) = +1
>  ...
> 
> Note that starting_magnetization is defined per atomic type (not per atom), but 
> you can define multiple fake types to work around this. Also, its value is 
> between +1 (maximum magnetisation along z) and -1 (max mag along -z).
> 
> If you have any specific problem, please ask further.
> 
> kind regards
> 
> -- 
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115, 
> 4 place Jussieu 75252 Paris Cédex 05
> 
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