DFT+U Help
Rizwan Nabi
rizwan... at gmail.com
Thu Aug 25 05:31:11 UTC 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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