[CP2K-user] [CP2K:17705] U_MINUS_J values smaller than other software

[Krack Matthias (PSI)]

Hi Frank

Have a look at this paper<https://pubs.acs.org/doi/10.1021/acs.jctc.8b01211> in which the differences in U values are analyzed and discussed. Codes using localized basis sets seem to need often much smaller U values compared to the U values usually employed for PW codes.

Matthias

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Date: Friday, 16 September 2022 at 14:19
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: Re: [CP2K:17705] U_MINUS_J values smaller than other software

Hi Matthias,

Thanks and I understand they are not transferable but I have noticed that CP2K's U values tend to be significantly smaller than other method/codes, by at least half.  For instance, the U value for CuO in VASP and Quantum Espresso is around 7 eV, while for CP2K, I'm finding it to be around 2 eV.

What makes this large difference?

I'm trying to understand the differences so I can better match literature properties (spin moment, band gab, cell structure).

Thanks,
Frank
On Friday, September 16, 2022 at 8:03:57 AM UTC-4 Matthias Krack wrote:
Hi

U values are not transferable between methods/codes.

M.

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Date: Friday, 16 September 2022 at 13:55
To: "cp... at googlegroups.com" <cp... 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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