[Pw_forum] How to keep the magnetic moment

[Lorenzo Paulatto]

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/
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