thanks a lot for your prompt reply. sincere regards Susanta
On Wed, Oct 2, 2013 at 12:15 PM, Stefaan Cottenier < [email protected]> wrote: > > I have a basic question regarding the hyperfine field calculations. >> Although we get the core and valence contribution (orbital and >> spin-dipolar in u+so cases) to the hyperfine fields, how do I get the >> shell decomposed values; i.e. 1s, 2s, 3s etc values. >> >> Bluger and company have calculated the shell decomposed values (PRB >> 35, 3271 (1987)). Is it possible to get details about these >> contributions from Wien2k also ? If yes then how ? Which standard >> files contains information regarding these values ? >> > > It is possible with wien2k, we did such an analysis several years ago ( > http://dx.doi.org/10.1103/**PhysRevB.74.014409<http://dx.doi.org/10.1103/PhysRevB.74.014409>, > Tab. VII). This information is not in the standard output files, however. > I don't remember how exactly we did it, probably by inserting some extra > write statements in the loop that leads to :HFFxxx. > > I suggest you look into the source code of mixer for the place where :HFF > is written to case.scfm (unit 21), and work backwards from there on to find > the loop where it sums over the different shells. > > Stefaan > ______________________________**_________________ > Wien mailing list > [email protected].**at <[email protected]> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/** > [email protected].**at/index.html<http://www.mail-archive.com/[email protected]/index.html> >
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
