[Wien] case.inst

[Oleg Artamonov]

Thank you, Stefaan.
It is my mistake. 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 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
>>>
>>>
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>>
>>
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> 
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