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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