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

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

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

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

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

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On 06/28/2011 09:45 PM, jia chen wrote: > Hi Hongsheng, > > The difference is 2*pi, I guess it is just a matter of convention. Thanks a lot, I've got it. > > Regards > jia > > On Tue, Jun 28, 2011 at 9:22 AM, Hongsheng Zhao > wrote: >> Dear Prof. Tone and others, >> >> I use pre-compiled

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

Hi Hongsheng, 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. Best Wishes jia On Tue, Jun 28, 2011 at 8:16 PM, Hongsheng Zhao wrote: > Hi all, > > For a set of lattice