[Wien] Spin-polarized and spin-orbit

[Robert Laskowski]

hi,
It is probably ok for Co. Results may be sensitive to Emax fro in1.
GGA should be better then LDA, it depends on what you are looking at.  
There are many versions of GGA.

regards

Robert

> Do you think that running x lapwso -band -up only once, and only during 
> bandstructure calculation is good enough ? Or should I really run entire 
> cycle of iterations with sp and SO with k-points all over the BZ ?
> Should I use LSDA, or maybe GGA is in principle better ?
> 
> Also I am using approx. 1 year old version of the code. I am going to 
> update soon.
> 
> Lukasz
> 
> 
> 
> Peter Blaha wrote:
> >> I still cannot produce what I need. After creating case.klist_band -- 
> >> should I run (exactly):
> >>
> >>  x lapw1 -band -up
> >>  x lapw1 -band -dn
> >> x lapwso -band -up
> >> x lapw2 -band -so -qtl -up
> >> x lapw2 -band -so -qtl -dn
> >> x spaghetti -so -up
> >> x spaghetti -so -dn
> >>
> >> This does not work, and at the moment x spaghetti -so -up gives an error.
> >>     
> >
> > What is "does not work ????!!!"   You could provide some error message.
> >
> > So I can only guess: You still have an old case.irrepup/dn file from a non-so
> > run ?   remove any case.irrepup/dn files.
> >
> > X spaghetti -so -up   or   -dn gives the "same" bandstructure, only the
> > "fat-band" representation will be different, since up and dn-spin projections
> > are different.
> >                                        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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> >   
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-- 
Dr Robert Laskowski

Vienna University of Technology, 
Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna

tel. +43 1 58801 15686
Fax  +43 1 58801 15698