[CP2K-user] [CP2K:17703] U_MINUS_J values smaller than other software

[Krack Matthias (PSI)]

Hi

U values are not transferable between methods/codes.

M.

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of "mdsimula... at gmail.com" <mdsimulationgroup at gmail.com>
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Date: Friday, 16 September 2022 at 13:55
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17703] U_MINUS_J values smaller than other software

Hi,

I'm using DFT+U to model transition metal oxides in the GAPW method and I've noticed that the U_MINUS_J values I get tend to be smaller than those values reported in literature for software such as VASP, Quantum Espresso and/or abinit.  Anyone know why?

Thanks,
Frank
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