[Wien] case.inst

[Oleg Artamonov]

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.cottenier at 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
>
>
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