Ah, I see! It does help. :) Thank you very much! Best, Ryky
-------------------------------------------- Ryky Nelson Institut für Anorganische Chemie RWTH Aachen University On Mon, Oct 3, 2016 at 3:35 PM, Andrea Dal Corso <[email protected]> wrote: > It is the small component of the radial atomic wavefunction Q(r). > It is explained in appendix A of PRB 82, 075116 2010. > > HTH, > > Andrea > > > On Mon, 2016-10-03 at 15:18 +0200, Ryky Nelson wrote: > > Thanks, Andrea, I really appreciate it. Please do let me know, by any > > chance, you know some other documentations related to this issue, > > especially the UPF format for relativistic cases. > > > > I've been trying to understand the role of the relativistic all-electron > > partial waves (PP_AEWFC_REL) in the UPF file, but found no description > > about it in a QE webpage: http://www.quantum-es > > presso.org/pseudopotentials/unified-pseudopotential-format/ > > > > Best, > > Ryky > > > > > > > > > > -------------------------------------------- > > Ryky Nelson > > Institut für Anorganische Chemie > > RWTH Aachen University > > > > On Mon, Oct 3, 2016 at 11:58 AM, Andrea Dal Corso <[email protected]> > wrote: > > > > > Relativistic PAW PPs are described here: > > > Phys. Rev. B 82, 075116 (2010). > > > Some examples are in: > > > Phys. Rev. B 86, 085135 (2012) > > > > > > Relativistic US PPs are described here: > > > Phys. Rev. B 71, 115106 (2005). > > > > > > Andrea > > > > > > On Mon, 2016-10-03 at 10:41 +0200, Ryky Nelson wrote: > > > > Dear all, > > > > > > > > I was wondering if any of you could direct me to any (detailed) > > > > documentations of or references to (UPF) PAW potentials used in > Quantum > > > > Espresso, especially for the relativistic (spin-orbit) cases. > > > > > > > > Thank you! > > > > > > > > Best, > > > > Ryky > > > > > > > > > > > > > > > > -------------------------------------------- > > > > Ryky Nelson > > > > Institut für Anorganische Chemie > > > > RWTH Aachen University > > > > _______________________________________________ > > > > Pw_forum mailing list > > > > [email protected] > > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > > > Andrea Dal Corso Tel. 0039-040-3787428 > > > SISSA, Via Bonomea 265 Fax. 0039-040-3787249 > > > I-34136 Trieste (Italy) e-mail: [email protected] > > > > > > _______________________________________________ > > > 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 > > -- > Andrea Dal Corso Tel. 0039-040-3787428 > SISSA, Via Bonomea 265 Fax. 0039-040-3787249 > I-34136 Trieste (Italy) e-mail: [email protected] > > _______________________________________________ > 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
