Thanks Alberto and Nick! I was using the PSML version of siesta, which does include the full implementation of SOI, but apparently in that one the output of the WFSX file is not working. It did work with the master, thanks! Cheers, Pablo
On Mon, May 4, 2020 at 9:17 PM Nick Papior <nickpap...@gmail.com> wrote: > Hi, > > This is already fixed in a coming release. :) > You can't get out the wavefunction coefficients in the code (without > adding code). > > If you want it you can use sisl https://github.com/zerothi/sisl > to extract the information and post-calculate the eigenvalues again. > > Den søn. 3. maj 2020 kl. 22.01 skrev Pablo Aguado <pagu...@gmail.com>: > >> Hi everyone, >> The writing of the WFSX file is not currently implemented in the case of >> a calculation including spin-orbit. Is there any other straightforward way >> to extract the wave function coefficients in a calculation including >> spin-orbit? >> >> Thanks, >> Pablo >> >> Pablo Aguado-Puente >> Queen's University Belfast >> Belfast, Northern Ireland, UK >> >> >> -- >> SIESTA is supported by the Spanish Research Agency (AEI) and by the >> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >> > > > -- > Kind regards Nick > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
