thanks a lot for your suggestion.
On Wed, Oct 2, 2013 at 5:52 PM, Peter Blaha <[email protected]>wrote: > It can be done only in a bit tedious way. > > After an scf calculation, modify case.inc and put only the desired core > state (e.g 1s) for your atom of interest. > x lcore -up / -dn > x mixer > and check the core contribution in scfm. > > Then redo it with 1s + 2s, .... > > Remember, at the end if this procedure, your case.clmsum file will be very > wrong, so restore the saved calculation before continuing. > > Am 02.10.2013 08:27, schrieb susanta mohanta: > >> Dear Prof. Stefaan Cottenier and wien2k user, >> >> 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 ? >> >> Any suggestion in this regard will be highly useful. >> Thanking you in advance. >> >> Susanta >> >> >> ______________________________**_________________ >> 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> >> >> > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > > ______________________________**_________________ > 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> >
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