Warning on forces using DFT_PLUS_U LOWDIN. Implemented or not?

Gabriele gabri... at gmail.com
Tue Feb 4 19:58:27 UTC 2014


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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