[CP2K-user] [CP2K:17920] metadynamics and DFT+U method

'Zili Ma' via cp2k cp2k at googlegroups.com
Fri Oct 21 14:26:07 UTC 2022


Dear cp2k users, 
 I am using DFT+U method and metadynamics for CH4 dissociation. But there 
is warning for my outout file.
65 Broy./Diag. 0.10E+00    4.1     0.00003776     -1276.7485231229  2.42E-05

 *** WARNING in dft_plus_u.F:2013 :: DFT+U energy contibution is negative 
***
 *** possibly due to unphysical Mulliken charges! 
Whats wrong with my caculation.
here is my input file.

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