[Wien] Could I select the kinetic,coulomb and exchange parts from one eigenvalue?

[Torsten Andersen]

Dear Younghua,

have a look at the flowchart (Fig. 4.2 in the manual). There you can see 
that what is calculated is a "converged" approximation of V, according 
to certain criteria. Therefore, your requested values do not exist 
uniquely and alone.

Best regards,
Torsten Andersen.

liyh wrote:
> Dear Blaha,
>     
>        The hamiton of KS equation is composed by kinetic part, Coulomb potential part and exchange correlation potential part, the eigenvalue is:
>    Ei=<i|H|i>
> but I want get these values:
> kinetic part:    <i|K*K|i>
> Coulomb part:    <i|V_Coul|i>
> exchange correlation:    <i|V_xc|i>
> Could you give some suggest?
>  
> Best Wish to You!
> 
> Yonghua
> 
> 
>>Even when you repeat your question several times, I doubt that anybody
>>understands your request. At least, I do not know what exactly you want to
>>know.
>>
>>
>>>       I want to get the kinetic part,coulomb potential part and exchange correlation part from the total eigenvalues.
>>>such as the valence max of Gamma point. Who can tell me how to do it?
>>>
>>>Best wish to you!
>>>
>>>Yonghua
>>
>>
>>                                     P.Blaha
>>--------------------------------------------------------------------------
>>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>>Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
>>--------------------------------------------------------------------------
>>
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> 
> 
> = = = = = = = = = = = = = = = = = = = =
> 			
> 
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡ÖÂ
> Àñ£¡
>  
> 				 
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡liyh
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡lyhua at fudan.edu.cn
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2005-01-26
> 
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/

Symposium on Excited-state properties of solids, Mannheim 2005:
See: http://cmt.physik.uni-kl.de/XSM05/