[Wien] About the Ueff in the the SIC approximation

[Fecher, Gerhard]

Dear Peter
Should npt be there also some restictions on U and J by some sum rules ?
 I guess -- for a rough example -- that Ueff = U-J >0 should be positive, otherwise the electrons may attract each other by the Coulomb interaction ??

I did not check the code, therefore the question is whether or not the program detects violations of sum rules that might lead to unphysical things ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Dienstag, 18. Oktober 2016 18:57
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] About the Ueff in the the SIC approximation

Of course one can use U and J, instead of an U_eff ~ U-J.
But then you have 2 parameters ....

Please restrict J to physical meaningful values (~ 1 eV).

Am 18.10.2016 um 18:03 schrieb Hemza Kouarta:
> Hi,
>
> I m working on some correlated system based on iron, and I m varying the
> U with the SIC approximation.
>
> As I see the J is taken always 0,and Ueff equal to the U we take, but in
> the first test I did : if we take the same U with different J ,the
> results will be different (especially the magnetic moment and the
> orbital moment). Did that mean that the code read the J in some subroutines.
>
> Note:I didn't change any thing in the calculation,just the J,all the
> others (kpionts,rkmax....) are the same.
>
>
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