[Wien] Wrong band structure

delamora delamora at unam.mx
Sat Oct 3 20:48:20 CEST 2015


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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