[Wien] questions about DOS and band structure calculation with SO

[Peter Blaha]

>         I can't get the correct results about DOS with spin-orbit calculation,
> since the DOS of spin-up is entirely different from spin-down. But in
> principle these two should be the same.
> My steps are below:
> x lapw2 -qtl -up -so,
> x tetra -up -so.

I'm not sure about your conclusions: I agree, with -so the spin-up and 
dn- TOTAL !!! DOS should be the same, but not the partial DOS

To check this, also run    x lapw2 -qtl -dn -so

Now compare the two case.qtlup/dn files. They should contain identical 
eigenvalues (since after lapwso there is only one set of eigenvalues), but 
the partial charges should still be different, since we project out the 
spin-up/dn part into the corresponding qtlup/dn files and these partail 
charges are used by tetra.

> And in band structure calculation with spin-orbit calculation, i also met some
> problem."
> My steps are below:
> x lapw1 -band -c -up,
> x lapw1 -band -c -up,          -------------> should be -dn !!!????
> x lapwso -up,
> x irrep -up -so
> x lapw2 -band -qtl -c -up -so,
> x spaghetti -up -so,
> in this step i got an error message "OPEN FAILED"

Check which file failed to be "OPENED". 

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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