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
