[CP2K-user] [CP2K:18405] DFT+U WARNING F:1456 "unphysical Mulliken charges"

du ling lingd5805 at gmail.com
Thu Feb 2 14:49:10 UTC 2023

Hello cp2k users, I am running a AIMD of TiO2/Pt.Ti's U is 4.2eV.
When the work is running, sometimes the following error message appears, 
and the calculation ends. When I restart with the previous steps, there are 
no these errors. But these errors appear again after a while. 
Does anyone know what causes this? And I don't know whether there are some 
problems with the input file?

*** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative ***
 *** possibly due to unphysical Mulliken charges!                         

Attached: The input file

-- lingd

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