[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?
Paolo Giannozzi
giannozz at democritos.it
Wed Jun 29 08:29:23 CEST 2011
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)
P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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