[CP2K-user] [CP2K:11752] DFT+U method LOWDIN Warning: Forces are not yet fully implemented

[Krack Matthias (PSI)]

Hi Slava

the forces for DFT+U with Lowdin are wrong. An MD run should not continue with that choice. I will fix that. On the hand, an MD using DFT+U with Mulliken should work fine in spite of the warning about unphysical charges.

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Vyacheslav Bryantsev
Gesendet: Freitag, 17. Mai 2019 20:13
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:11752] DFT+U method LOWDIN Warning: Forces are not yet fully implemented

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 calculations?

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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