[CP2K-user] [CP2K:21263] *** WARNING in dft_plus_u.F:792 :: This is an experimental version of the *** *** forces calculation for the DFT+U method LOWDIN ***

['Kusum Kumari' via cp2k]

Okay, thanks for the clarification.

On Thu, Mar 6, 2025, 2:26 PM Krack Matthias <matthias.krack at psi.ch> wrote:

> Hi Kusum
>
>
>
> if the results (relaxed structures, band gap etc.) are reasonable or in
> agreement with other results from the literature for your system using
> DFT+U/Mulliken, then you can ignore that warning. The same warning can also
> appear with Lowdin, but it is much less probable.
>
>
>
> Best
>
>
>
> Matthias
>
>
>
> *From: *'Kusum Kumari' via cp2k <cp2k at googlegroups.com>
> *Date: *Thursday, 6 March 2025 at 09:24
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:21255] *** WARNING in dft_plus_u.F:792 :: This is an
> experimental version of the *** *** forces calculation for the DFT+U method
> LOWDIN ***
>
> Dear All,
>
> I keep getting this warning while trying to optimize a cobalt complex with
> hubbard correction and DFT_PLUS_METHOD LOWDIN.
>
> The default is MULLIKEN, but it gave unphysical charges, so I switched to
> the LOWDIN method. But this again gives a warning:
>
>
>
> "*** WARNING in dft_plus_u.F:792 :: This is an experimental version of the
> ***
>
> *** forces calculation for the DFT+U method LOWDIN
>  ***"
>
>
>
> Is it OK to ignore the warning if my optimized geometry is in good
> agreement with the crystal structure? The optimization is successfully
> completed.
>
>
>
> Any suggestion is highly appreciated.
>
> Thanks
>
> Kusum
>
>
>
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