[Wien] qtl with spin-orbit

[Peter Blaha]

> I have a question about the qtl output files with spin-orbit interaction. I produced the case.qtlup files with the following sequence of calculations: 
> 
>  lapw1 -band -up -orb
>  lapw1 -band -dn -orb
>  lapwso -up -orb
>  lapw2 -band -qtl -up -so

This sequence is wrong !!!
The LDA+U orbital potential can either be added in the lapw1 step (we do this when SO
is NOT included), OR in lapwso (this is the choice for SO calculations, but of
course it MUST NOT be added twice.
(Simply "read" the dayfile or the :log fileand see what happens during a scf cycle.)


> but when I run the following, in order, 
> 
>  lapw1 -band -dn -orb
>  lapw1 -band -up -orb
>  lapwso -dn -orb

This is a wrong sequence. You do not need to run   lapwso -dn.
lapwso couples spin-up and dn and     x lapwso -up -dn produces both,
a vectorsoup and vectorsodn file. The switch "-up" is just needed to tell
the program that you do spin-polarization.

> When I checked the .qtlup component, it seems like that only the spin-up projections are produced. What do I need to do to obtain the spin-dn projection? 

What is missing in your description is a second call of lapw2 with -dn:
  lapw2 -band -qtl -dn -so

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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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