[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.


More information about the Wien mailing list