[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?
jiachen at princeton.edu
Wed Jun 29 05:24:02 CEST 2011
You can find definitions of lattice vectors in INPUT_PW.txt and
calculate reciprocal vectors according to definition of reciprocal
vector. The name sometimes doesn't matter.
On Tue, Jun 28, 2011 at 8:16 PM, Hongsheng Zhao <zhaohscas at yahoo.com.cn> wrote:
> 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?
> Hongsheng Zhao <zhaohscas at yahoo.com.cn>
> School of Physics and Electrical Information Science,
> Ningxia University, Yinchuan 750021, China
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> Pw_forum at pwscf.org
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