[Wien] Band structure with SO

[Peter Blaha]

Look at the sequence of programs in case.dayfile (or in :log).
When calculating a spin-polarized bandstructure with so you have to keep 
the sequence of the lapw1/lapwso steps:

x lapw1 -band -up   # without -orb, this will be added in the so step
x lapw1 -band -dn

x lapwso -up -orb   # here one adds -orb (but you don't need -band)

x spaghetti -up -so   # and note: the bands show both, spin-up AND dn




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delamora <delamora at unam.mx> wrote:

I am trying to calculate the band structure of a magnetic system and I 
having trouble, so I used Ni for a simple system.
I calculate Ni with spin-orbit coupling and Hubbard U:

runsp -so -orb

then I calculate the band structure:

x lapw1 -band -up -orb
x spaghetti -up

then I get a band structure, that is, it is formed by

Ni.klist_band

but if I follow the WIEN2k interface and I put 'so':

x spaghetti -up -so

then the band structure is formed by

Ni.klist

and not by

Ni.klist_band

I suppose that 'x spaghetti' does not need the 'so' option, but it is 
included in the interface so I am confused.


-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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