[Wien] a LSDA+U question

[Hong Jiang]

Hi Zhong,
I also found this phenomenon in many cases, and I think it is reasonable.
First of all, the total energy itself can not provide directly the 
information about the stability of the system. One needs to calculate 
the difference between total energies calculated with the same method to 
get that information.
Secondly, there is no theory saying that LDA+U always stabilize the 
system more that LDA.

All the best,
-Hong


??? wrote:
> Dear all,
>
> Merry Christmas!
>
> Would you please to help me understand the follow puzzle?
> I am performing the LSDA+U type calculation. This running is no error.
> However, It is found that the calculated total eneryg with U is higher
> than that without U. Is this situation reasonable? I had to believe that
> the total energy would be lowered by plus U and the system would be more
> stabilized.
>
> Thanks for any helps!
>
> Best Wishes!
>
> Yours sincerely,
> Zhong
>
>
>