Thank you, Stefaan. It is my mistake. 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 4:10 PM Subject: Re: [Wien] case.inst
> >> 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. >> > You're probably confusing spin moment (S) and total moment (J). For a > d-orbital with 4 electrons, filled according to Hund: > > m= occupation= > -2 1 > -1 1 > 0 1 > 1 1 > 2 0 > > That gives S=4*(1/2)=2, L=|sum over m|=2, J=L-S (less than half filled > orbital) = 0, which amounts to the term symbol 5D0 for tungsten. The > total moment (J) is zero, the spin moment (S) is not. Adding spin up and > dn electrons in case.inst gives you only the spin moment. > > Moreover, this is not really relevant for your solid state calculation: > case.inst gives you the initial spin moment only, and very likely the > scf cycle will kill it in the first few iterations (or even immediately > if you don't use runsp_lapw). > > Stefaan > >>>> 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 >>> >>> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > > 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 >