[Wien] Fatband calculation using relativistic basis

[Peter Blaha]

The numbers are ok, but if all your eigenvalues have such small partial 
charges for atom 3, you will never see anything.

> I checked case.qtlup file at Fermi level (0.5Ry) and I find that there
> are near zero numbers corresponding to JATOM 3 d-levels ....
>
> 0.52203  3 0.00190    0.00004 0.00140 0.00090 0.00000 0.00000 0.00029
> 0.00000 0.00021 0.00046 0.00000 0.00025 0.00000 0.00007 0.00000 0.00000
> 0.00004 0.00000 0.00010 0.00000

The partial charge of this state for atom 3 is only 0.0019 !
The p-charge is 0.0014 and it has 3 contributions (0.00090, 0.00029 and 
0.00021)
and of course also the d-charge is VERY small.
If all your charges of atom 3 are that small, it is rather clear that 
you see "nothing". To plot such charges, you would maybe need a 
"radius-factor of 100, but basically this state does NOT have any 
significant contribution of atom 3.



>
> But for without spin-orbit calculation I got non-zero values for JATOM 3
> d-level at Fermi level....

Of course the p (and d) charges can be decomposed into relativistic 
qu.numbers, but the output will be meaningless.
>
> 0.52230  3 0.02796    0.00005 0.00388 0.00067 0.00099 0.00221 0.00737
> 0.00007 0.00251 0.00113 0.00203 0.00162 0.00113
>
> How can it be possible!!!
>
> Am I missing something.  Can you give some suggestion?
>
> Thank you very much,
>
> Santu Baidya
>
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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