[Wien] Fatband calculation using relativistic basis

[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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