[CP2K-user] [CP2K:17495] DFT+U when to use ENFORCE_OCCUPATION

[Krack Matthias (PSI)]

Hi Frank

It is useful/needed to create a specific d or f orbital occupation pattern. It has been used e.g. in this work<https://doi.org/10.1088/0031-8949/90/9/094014>.

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of "mdsimula... at gmail.com" <mdsimulationgroup at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Tuesday, 16 August 2022 at 13:29
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17495] DFT+U when to use ENFORCE_OCCUPATION

Hello all,

I have a general question about DFT+U.  When is the ENFORCE_OCCUPATION setting good to use?

Is there any literature regarding the setting?

Thanks,
Frank
--
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/3b731654-ad8a-4fce-ba90-e1451bff9843n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/3b731654-ad8a-4fce-ba90-e1451bff9843n%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/326854EB-1FC8-4DD6-95E3-EACF2291D604%40psi.ch.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220816/2ea1d3c3/attachment-0001.htm>