Hello cp2k users, I am running a AIMD of TiO2/Pt.Ti's U is 4.2eV.<div>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. </div><div>Does anyone know what causes this? And I don't know whether there are some problems with the input file?</div><div><div><br /></div><div>---------------------------------------------------------------------------------------------------------------</div><div>*** WARNING in dft_plus_u.F:1456 :: DFT+U energy contibution is negative ***<br /> *** possibly due to unphysical Mulliken charges!                         ***<br /><div>                                             motion/thermostat/thermostat_utils.F:1910 </div></div></div><div>----------------------------------------------------------------------------------------------------------------</div><div><br /></div><div>Attached: The input file<br /></div><div><br /></div><div>-- lingd</div>

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