[Wien] [SPAM?] Question about Charge transformation and ohter

[GUAN Pengfei]

Dear Wien2K Users:
Sorry for trouble you again.
 
Now,I have there questions:
 
1, how can I get the charge transformation from the result? For example, in FeO system, how can I know Fe atom will be Fe2+ or Fe3+£¿
The :QTL in case.scf is:
                                   s       p        d     f      
gga+u-0.42.scf::QTL001: 0.0656 3.0409 0.9968 0.0082 1.0134 2.0275 0.0000 0.0322 0.4525 0.5121 0.0000 0.0000
gga+u-0.42.scf::QTL002: 0.0733 3.0486 4.6368 0.0085 1.0166 2.0320 0.0000 0.9198 1.8470 1.8700 0.0000 0.0000
gga+u-0.42.scf::QTL003: 0.8418 1.9482 0.0107 0.0019 0.6486 1.2996 0.0000 0.0019 0.0046 0.0041 0.0000 0.0000
gga+u-0.42.scf::QTL001: 0.0733 3.0486 4.6367 0.0085 1.0166 2.0320 0.0000 0.9198 1.8470 1.8700 0.0000 0.0000
gga+u-0.42.scf::QTL002: 0.0656 3.0409 0.9969 0.0082 1.0134 2.0275 0.0000 0.0322 0.4526 0.5122 0.0000 0.0000
gga+u-0.42.scf::QTL003: 0.8418 1.9482 0.0107 0.0019 0.6486 1.2996 0.0000 0.0019 0.0046 0.0041 0.0000 0.0000
 
I know there are electron numbers inside muffin-tin, but how can I get the charge transformation between O and Fe atoms?
 
2, When I calculate 4f electron such as Sm, I used U=0.5Ry J=0 at 4f electron, but this is also a peak locates at Fermi-level, I try to use large U, but it is no improvement. How can I transact with it?  Using ¨Cso to calculate?
 
By the way, the :MMI of Sm atom is very large, I know it is because the spin-up and spin-down electrons in case.inst isn¡¯t equality. But I don¡¯t know whether it is can be accept in the system, can someone give me suggestion? Thank you very much£¡
 
3£¬the problem may be too simple, how can I set  s2p6d6s2   or s2p6d5s2p1 as ground-state for  Fe atom?  Anyway, if I want get the energy difference between two states, how can I do?


Thank you very much for your help!

2008-09-11 



Research Associate
GUAN Pengfei
WPI-AMR  Tohoku University 
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