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

[Paolo Giannozzi]

I am not sure I understand your questions. Projectors, aka "beta
functions", are computed in reciprocal space (variable "vkb") by
routine "init_us_2", using interpolation from a table computed by
routine "init_us_1"

Paolo

On Thu, Jun 16, 2016 at 2:33 PM, Ryky Nelson <nelson.ryky at gmail.com> wrote:
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222