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

[mdsimula...@gmail.com]

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.
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of "
> mdsimula... at gmail.com" <mdsimula... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *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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