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

[Hongsheng Zhao]

Hi all,

For a set of lattice vectors used for our supercell, the corresponding 
reciprocal  vectors may have two different forms:  reciprocal 
CONVENTIONAL vectors and reciprocal PRIMITIVE vectors.  In this case, 
the   coordinates of K point used in the calculations should reference 
to reciprocal CONVENTIONAL vectors or  reciprocal PRIMITIVE vectors?

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