[CP2K-user] [CP2K:21255] *** 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 cp2k at googlegroups.com
Thu Mar 6 07:34:59 UTC 2025


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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