[Wien] different eigenvalues at the same k point

[Peter Blaha]

You need to do:   x lapw1 -band -up -p -orb
to consider LDA+U in the bandstructure plot

yxl at email.jlu.edu.cn schrieb:
> Dear users,
>     I got the different eigenvalues at (0,0,0) from case.klist and case.klist_band. I think this
>  is unreasonable, maybe I have something wrong with my process.
> I am doing GGA+U calculations for pure ZnO, U(Znd)=7.5eV
> runsp_lapw -p -orb -cc 0.001 -ec 0.0001,

> Then I calculated the band structure
> 'x lapw1 -band -up -p' 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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