[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?

Hongsheng Zhao zhaohscas at yahoo.com.cn
Wed Jun 29 14:30:39 CEST 2011

On 06/29/2011 02:29 PM, Paolo Giannozzi wrote:
> On Jun 29, 2011, at 2:16 , Hongsheng Zhao wrote:
>> >  For a set of lattice vectors used for our supercell, the corresponding
>> >  reciprocal  vectors may have two different forms:
> no, the three vectors that generate the reciprocal lattice are uniquely
> determined by the three lattice vectors that generate the lattice:
> b_i =  2pi (a_j x a_k)/(a_1 . a_2 x a_3)

 From the k path selection function of xcrysden, for specific lattice, 
you can see two options in the band path selection panel: Primitive 
Brillouin Zone and Conventional Brillouin Zone. If only one set of 
unique  reciprocal vectors was generated for three real lattice 
vectors, what is the difference between Primitive Brillouin Zone and 
Conventional Brillouin Zone?

Attached please find the the BZ for Si from within xcrysden, could you 
please give me some hints?

Hongsheng Zhao <zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
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