[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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