[Wien] Wrong band structure

[Peter Blaha]

You probably missed the lapwso step:

x lapw1 -band -p -up
x lapw1 -band -p -dn
x lapwso -up -orb -p
x spaghetti -up -p -so

On 10/03/2015 08:48 PM, delamora wrote:
> Dear Dr. Blaha,
> I found what I think is a problem in bandstructure plots:
> I calculated BaRuO3 with "-so -orb" which is a cubic perovskite.
> When I plotted the band structure I put
> "x spaghetti -up -p" without the "so" option and the plot came ok, but
> "x spaghetti -up -p" with the "so" option then the plot came wrong, it
> was done with BaRuO3.klist and not with the BaRuO3.klist_band.
> I attach the result.
> Pablo de la Mora
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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