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

[Christoph Wolf]

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 help me
out.

What we got now is that the coefficient and wave functions map as follows
when using the definitions as in wfck2r.f90

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. Can anyone help me out with this?

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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