DFT+U Help

Rizwan Nabi rizwan... at gmail.com
Thu Aug 25 07:31:11 CEST 2016


Dear CP2K users and developers,
I got following warning message while trying to do a DFT+U calculations in 
cp2k, is it that the energy that is printed is wrong or is it related to 
something else, i do not understand this. Could anyone please help me to 
fix the issue. I have attached my input file as well.


 *** 11:06:16 WARNING in dft_plus_u:mulliken :: DFT+U energy contibution ***
 *** is negative possibly due to unphysical Mulliken charges. Check your ***
 *** input, if this warning persists or try a different method!          ***
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