[Wien] (no subject)

[Peter Blaha]

The total DOS (option 0  1  in case.int) should be the same.
However, the "partial DOS" is projected on spin-up and dn and
thus is clearly not the same.

-c is not necessary since -so sets -c automatically.

Hongbin Zhang schrieb:
> Dear WIEN users,
> 
> I want to calculate the Density of States for ferromagnetic FePt when
> spin-orbit coupling is considered with WIEN code(WIEN2K_07, exactly). I
> used commands like below: (after self-consistent calc.)
> 
> $PBS_O_EXEDIR/x lapw2 -qtl -so -up
> $PBS_O_EXEDIR/x tetra -so -up
> $PBS_O_EXEDIR/x lapw2 -qtl -so -dn
> $PBS_O_EXEDIR/x tetra -so -dn
> 
> However, the resulted *.dos1up and *.dos2dn show different behavior, while
> they should be the same since spin-orbit coupling is considered.
> 
> Any comments?
> 
> 
> Thanks in advance.
> 
> 
> Bests
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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