[Wien] a LSDA+U question

[钟国华]

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


-- 
=====================================================
Mr. GuoHua Zhong
Address:
    Key Laboratory of Materials Physics,Institute
    of Solid State Physics, Chinese Academy of Sciences
    Hefei, Anhui P.O.Box 1129, 230031 P. R. China
Telephone:
    86-551-5591464 (Office)
E-Mail:
    zhgh at theory.issp.ac.cn