*** WARNING in dft_plus_u.F:792 :: This is an experimental version of the *** *** forces calculation for the DFT+U method LOWDIN ***

[Kusum Kumari]

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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[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

 

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[Kusum Kumari]

Okay, thanks for the clarification.

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