DFT+U and SCF smearing?

31 views
Skip to first unread message

mdsimula...@gmail.com

unread,
Sep 15, 2022, 10:34:24 AM9/15/22
to cp2k
Hi,

I ran a calculation using DFT+U and smearing in the SCF block and, well, it worked.  I'm wondering if this is an OK thing to do since I was under the impression that DFT+U localized the orbitals.

Any comments?

Thanks,
Frank
Reply all
Reply to author
Forward
0 new messages