[CP2K-user] [CP2K:16529] [CP2K]how to set two MAGNETIZATION in the two &KIND section

Zac Smith qingxinzhang6 at gmail.com
Sat Jan 29 18:52:17 UTC 2022


 Hi there, 
Due to AFM structure, the net magnetization is zero.
I plan to set one Fe MAGNETIZATION  -4.297 
       and another Fe MAGNETIZATION  4.297.

But according to MAGNETIZATION definition from CP2K input manual, 


MAGNETIC {Logical}

*Calculate also magnetic moments, only implemented without periodic 
boundaries*

This keyword cannot be repeated and it expects precisely one logical.

The lone keyword behaves as a switch to .TRUE.

Default value: .FALSE.


Can you give me some suggestion about 
setting two magnetization for two atoms ? Thanks.
I attach a file that  MULTIPLICITY  = 1 for you to check.


Have a good weekends
Zac

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