[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 

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

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/07d066f6-a781-4cf4-b6d6-41c2b5891655n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220129/5d986ed1/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: FeCuO2_Mutlp=1.inp
Type: chemical/x-gamess-input
Size: 4489 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220129/5d986ed1/attachment.inp>

More information about the CP2K-user mailing list