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

[Vyacheslav Bryantsev]

Hi Matthias,

Thank you very much for your notes.
Slava

On Saturday, May 18, 2019 at 1:01:46 PM UTC-4, Matthias Krack wrote:
>
> 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:* c... at googlegroups.com <javascript:> <c... at googlegroups.com 
> <javascript:>> * Im Auftrag von *Vyacheslav Bryantsev
> *Gesendet:* Freitag, 17. Mai 2019 20:13
> *An:* cp2k <c... at googlegroups.com <javascript:>>
> *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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