[Pw_forum] Interpolation method used in getting projector in k-space

Ryky Nelson nelson.ryky at gmail.com
Thu Jun 16 14:33:01 CEST 2016


Hello QE users and developers,

in the PAW scheme, there's a step to calculate wave-function characters at
a given k-point, i.e. <p_tilde (k) | psi_tilde(k)>. However, projectors
(p_tilde) are given in real-space in UPF files whereas the smooth
wave-functions are expanded in G(reciprocal)-space. Could someone tell me
how and in what subroutine(s) this wave-function character is calculated in
Espresso? Also, is there any interpolation method used in this calculation?

Thank you!

Ryky Nelson
Institut für Anorganische Chemie
RWTH Aachen University
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