[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?
zhaohscas at yahoo.com.cn
Wed Jun 29 02:16:43 CEST 2011
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?
Hongsheng Zhao <zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
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