[Wien] questions about BZ in xcrysden
白宇
baiyu1982 at ss.buaa.edu.cn
Sat Sep 16 16:09:47 CEST 2006
Dear users:
I'm doing caculation about anatase phase TiO2 with wien2k. I construct a four unit cell supercell with(or without) impurity, and in xcrysedn.
I see the struct which I want. when doing the band-struct ploting I use xcrysden to choose k-path, then the primitive BZ and conventinal BZ are all
not correct. It is just too simple.
Can you give me some suggestions?
Thanks.
Best regards.
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