[CP2K-user] DFT+U method LOWDIN Warning: Forces are not yet fully implemented

Vyacheslav Bryantsev vyachesla... at gmail.com
Fri May 17 18:13:29 UTC 2019

Dear CP2K Developers,

I am writing to check the meaning of the following warning:

*** WARNING in dft_plus_u.F:785 :: Forces are not yet fully implemented ***
 *** for DFT+U method LOWDIN    

The MD simulation is running with the warning message above. 
How are the forces  estimated at each MD step? Can I trust these 

I note that using DFT+U method MULLIKEN generates another warning:
*** 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!    

Therefore I switched from MULLIKEN to LOWDIN method for DFT+U calculations 
that are stated in the manual to be more robust.

Thank you,
Slava Bryantsev 
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