Hello Paolo, thank you for the information!
Ryky Nelson Institut für Anorganische Chemie RWTH Aachen University On Fri, Jun 17, 2016 at 5:20 PM, Paolo Giannozzi <[email protected]> wrote: > The Fourier-Bessel transformation was tested once upon a time, but it > had a funny behavior sometimes and it was finally abandoned; the > Fourier transforms of the radial parts are done in a rather dumb way, > by computing the integrals \beta_l(q_i) = \int 4\pi r^2 \beta(r) > j_l(q_ir) dr on a uniform grid of q_i, interpolating them (optionally > with splines, with a simple interpolation formula otherwise) for the > required q=|k+G| > > Paolo > > On Fri, Jun 17, 2016 at 1:49 PM, Ryky Nelson <[email protected]> > wrote: > > Hello Paolo, > > > > I just want to know what kind of algorithm (method) used to > > 3D-Fourier-transform and interpolate the projectors (beta functions). > Does > > it use the Fourier-Bessel transformation and Spline interpolation, > > respectively? And thank you for the information of the subroutines. > > > > Ryky Nelson > > Institut für Anorganische Chemie > > RWTH Aachen University > > > > On Fri, Jun 17, 2016 at 12:20 PM, Paolo Giannozzi <[email protected] > > > > wrote: > >> > >> 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 > > > > > > > > _______________________________________________ > > 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 >
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