[Wien] case.inst

[Stefaan Cottenier]

> 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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