what do you mean with "I don't get correct results" ? Ciao Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ________________________________________ Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Saba Sabeti [raskolnikof6028 at yahoo.com] Gesendet: Freitag, 3. Februar 2012 22:37 An: wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] band structure 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