[CP2K-user] [CP2K:18336] fractional charges

[ling chen]

Hi there! 

I would like to add fractional charges to the calculation system when 
running CP2K, similar to the use of NELECT=XXX.X in VASP. The command 
CHARGE is currently known to add only integer charges. 

Can anyone suggest any way to do it?

Thank you very much!!!

Kind Regards,
Ling Chen

-- 
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/7ddd2ffa-3d9b-4e9a-a4c5-11c47ba40437n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230116/b085320b/attachment.htm>