[CP2K-user] [CP2K:19438] MULTIPLICITY and FIXED_MAGNETIC_MOMENT

Moon Yue yuegrit at gmail.com
Fri Oct 27 04:47:10 UTC 2023


Dear CP2K supports,

Recently, I did simulations on restricted magnetization.
The detail is to set total magnetic moment for a system previously.
After investigation,  keyword FIXED_MAGNETIC_MOMENT is found necessary for 
my simulation.
My question is whether MULTIPLICITY is necessary to be set accordingly ?
And surprisingly,  I found calculation will proceed without MULTIPLICITY 
set (the default is 1) when FIXED_MAGNETIC_MOMENT was set as any values.

Any comments are appreciated.

Sincerely yours,
Yue Qiang

-- 
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/62d6d771-9e57-45f3-85d2-7fecb7e70d12n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231026/f79ba1b8/attachment.htm>


More information about the CP2K-user mailing list