[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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Mp3疯狂搜-新歌热歌高速下
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