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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pbl...@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. > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html