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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