Thanks for the explanations, but the magnetic moment of tungsten in the ground state should be zero in the contrast with occupation of the d-orbital's in case.inst. What is the reason of that. Oleg.
----- Original Message ----- From: "Stefaan Cottenier" <stefaan.cotten...@fys.kuleuven.be> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> Sent: Friday, August 15, 2008 2:35 PM Subject: Re: [Wien] case.inst > >> The Wien2k in the particular case of tungsten automatically generates >> next >> case.inst file. >> ******************* >> W >> Xe 5 >> 4, 3,3.0 N >> 4, 3,3.0 N >> 4,-4,4.0 N >> 4,-4,4.0 N >> 5, 2,2.0 N >> 5, 2,1.0 N >> 5,-3,1.0 N >> 5,-3,0.0 N >> 6,-1,1.0 N >> 6,-1,1.0 N >> **** End of Input >> **** End of Input >> ************************ >> >> What the reason that the second line indicate 5 valence electrons >> (instead >> of 6) > The second line tells you that outside the Xe core, *5* times two lines > (up/dn, up/dn, ...) will follow. In the 3th column, you can count that > these contain 14 f-electrons plus the 6 valence electrons you were > looking for. > > Stefaan > > > Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >