Warning on forces using DFT_PLUS_U LOWDIN. Implemented or not?

Matthias Krack matthia... at psi.ch
Wed Feb 5 07:51:56 UTC 2014

Dear Gabriele,

it means that forces are not available for the DFT+U method LOWDIN. You 
have to use the DFT+U method MULLIKEN. You may try to converge the initial 
SCF run with U=0eV firstly and then try to restart with DFT+U. DFT+U is 
sensible to weird charge densities which may easily occur during the first 
SCF iteration steps when starting from scratch.


On Tuesday, February 4, 2014 8:58:27 PM UTC+1, Gabriele wrote:
> Hi all,
> I am using DFT+U to relax a defective surface system. Specifically, I am 
> using the LOWDIN method because I could not make SCF converge using the 
> MULLIKEN based methods. The relaxation completes fine and the resulting 
> structure agrees with the literature and calculations performed with a PW 
> code. However, the following warning appears when computing the forces 
> using LOWDIN:
>  *** 18:28:47 WARNING in dft_plus_u:lowdin :: Forces are not yet fully ***
>  *** implemented for DFT+U method LOWDIN                   
>                   ***
> What does it mean that the forces are not fully implemented? Is it 
> possible just that they have not been fully tested?
> Thanks.
> Gabriele
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