[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160616/9425726d/attachment.html>
More information about the users
mailing list