[Wien] band structure

Saba Sabeti raskolnikof6028 at yahoo.com
Fri Feb 3 22:37:52 CET 2012




Dear all users, 

I'm calculating the band structure of some topological half heuslers. All of the calculations run without any error, however I found wrong result on my band structure. If somebody helps me to correct them, I would be so thankful.
First of all, in spite of seeing the essential band inversion, the gamma7 is not drawn!
In addition, when I insert SO interaction(without spin polarization),in the absence of any error, I don't get correct results; and when I insert SO (with spin polarization),there's some errors in lapw2!

I want to know if I should insert any change or further information in "band structure" step or not. Or it may be because of some wrong information in initso_lapw step?

thank you so much in advance
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