[CP2K-user] [CP2K:21256] *** WARNING in dft_plus_u.F:792 :: This is an experimental version of the *** *** forces calculation for the DFT+U method LOWDIN ***

[Krack Matthias]

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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