On Sat, Aug 22, 2020 at 3:26 PM Christoph Wolf
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
Dear all,
We are trying to map the g-vectors to the coefficients of a wave function
(in order to extrapolate to its asymptotic value in vacuum for some STM
image simulation). After looking into some of the related codes in PP I am
still struggling and I am hoping someone with better knowledge can
