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 <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
