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 <delam...@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
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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