[Wien] Fatband calculation using relativistic basis

[Peter Blaha]

Can you get fatbands for some p or d-character with "normal qtl"-file
(just the lapw2 steps) ?

If not, you case.insp is not ok.

Otherwise look into the case.qtl file. You should "see" the so-splitted
partial charges of those eigenvalues which have a large p (semicore) or d-character
of the heavy atom.

Am 24.09.2013 14:09, schrieb Santu Baidya:
> Dear Peter Blaha ,
>
> I did the steps as you mentioned :
>
> 1)   x lapw1 -band -up -p
> 2)   x lapw1 -band -dn -p
> 3)   x lapwso  -up -p
> 4)   x lapw2 -band -so -up -p -qtl
> 5)   x lapw2 -band -so -dn -p -qtl
>
> Then I edited the case.inq file and changed qsplit to -1 from default -2 for one atom to get band under relativistic basis.
>
> And then I ran:  6) x qtl -up -so -p
>
> Then I edited case.insp file with fermi energy value and gave values of jatom and jtype from case.qtl file .
>
> But then I ran 7) x spaghetti -so -up -p
>
> to see fatband corresponding to the jatom and jtype .
>
> But I find no fatness.
>
> Could any one please tell me if I have missed anything.
>
> What I am doing is spin-orbit calculation and I want to see fatband according to J quantum no. as we know l and s quantum no. are not good quantum no. anymore.
>
> That is the reason I am looking for fatband under |j> basis.
>
>
> Thanks.
>
> Santu Baidya
>
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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