[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 02:16:43 CEST 2011


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


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