[CP2K-user] [CP2K:18706] Re: DFT+U WARNING F:1456 "unphysical Mulliken charges"

[wei cao]

1.Try to change the PLUS_U_METHOD.
2.Check the "U_MINUS_J" parameter, which should assign the unit [eV] rather 
the CP2K default unit (hartree).

在2023年2月2日星期四 UTC+8 22:49:11<du ling> 写道：

> 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!                         
> ***
>                                             
>  motion/thermostat/thermostat_utils.F:1910 
>
> ----------------------------------------------------------------------------------------------------------------
>
> Attached: The input file
>
> -- lingd
>

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