[CP2K-user] [CP2K:18345] fractional charges

[Jürg Hutter]

Hi
this is unfortunately not possible.
regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of ling chen <ling.chen at adelaide.edu.au>
Sent: Tuesday, January 17, 2023 1:38 AM
To: cp2k
Subject: [CP2K:18336] fractional charges

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<mailto: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<https://groups.google.com/d/msgid/cp2k/7ddd2ffa-3d9b-4e9a-a4c5-11c47ba40437n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
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/ZR0P278MB0759B48560F65F86D6162DF09FC79%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.