[Wien] band structure of rhombohedral cell

心 陈 qfchenxin at yahoo.com.cn
Fri Mar 23 14:45:12 CET 2007


Dear all,
      I have calculated the rhombohedral cell with R space group using hexagonal lattice parameters.I think the struct is well. And the scf is also nothing wrong. But when I selected the k-point to calculate the band structure,I found the primitive Brillouin-zone was very strange that is different from normal BZ of hexagonal cell. The three axises don't perpendicular with each other. And I can't find the special k-points I want to get. I don't know what's wrong with it. How should I go on with the calculation of band .
     Any comments will be appreciated. Thank you in advance.

                                                                                                      Mary

 		
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