[Wien] (no subject) DOS with spin-orbit coupling

[Hongbin Zhang]

Dear P.Blaha&S. Cottenier,

Thank you very much for your responsive reply.

However, after trying even with not-necessary "-c" option, or following
w2web steps (where no "-so" option appears when DOS is calculated), I still can
not get the same DOS for spinup and spindn for total DOS ( 0 1 in *.int).

I guess the *.vectorsoup(dn) files are needed for the calculation, so I
compared the two files, and they're different. and so do the *.qtl files
 generated by "x lapw2 -qtl -so -up(dn)".

So the problem for me now is how to get a usable *.vectorso file if the
conjecture above is ture. but how? please help me to figure it out.

With my kindest regards,

Hongbin


 On Mon, 26 Nov 2007, Peter Blaha wrote:

> 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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> > Wien at zeus.theochem.tuwien.ac.at
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>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> 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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