[QE-users] need help with the g-vector mapping

[Paolo Giannozzi]

On Sat, Aug 22, 2020 at 3:26 PM Christoph Wolf <wolf.christoph at qns.science>
wrote:


> Coeff (dfftp%nl(igk_k(i,kp)))=evc (i, iband)
>
> (i goes from 1 to ngk for every k-point kp). Then we thought the g-vectors
> would map as
>
> g1(dfftp%nl(igk_k(i,kp))) = g (1, igk_k(i,kp))
>
> for the first component of the g-vector but that does not seem to be the
> right way.
>

the right way is: xk(1,kp)+G(1,igk_k(i,kp)) = first component of i-th
vector (k+G) corresponding to the i-th plane wave

Paolo


> Thanks in advance for your help and have a nice weekend!
>
> Chris
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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