[Wien] Band structure with SO

[delamora]

Dear Dr. Blaha,
        Thank you very much.
        This issue about 'so' and 'up and dn' is confusing.

        And as I asked before about plasma frequency;
The plasma frequency is connected with electrical conductivity;

             (plasma frequency)**2 = const*electrical conductivity

so, if one has a system with strong up/dn difference how one can calculate the up and dn plasma frequency separately? Would it be possible?

            Pablo de la Mora

________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pblaha at theochem.tuwien.ac.at>
Enviado: viernes, 13 de junio de 2014 02:58 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Band structure with SO

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




------------------------------------------------------
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
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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